lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide

C47H49F2LiN8O20 — CID 158194722

IUPAClithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide
SMILESCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2C.COC(OC)OC.Cn1cnc2cc(C(=O)O)ccc21.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.[Li+].[OH-]
InChIInChI=1S/C10H10N2O2.C9H10N2O4.C9H8N2O2.C8H6FNO4.C7H4FNO4.C4H10O3.Li.H2O/c1-12-6-11-8-5-7(10(13)14-2)3-4-9(8)12;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-5-10-7-4-6(9(12)13)2-3-8(7)11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-4(6-2)7-3;;/h3-6H,1-2H3;3-5,10H,1-2H3;2-5H,1H3,(H,12,13);2-4H,1H3;1-3H,(H,10,11);4H,1-3H3;;1H2/q;;;;;;+1;/p-1
InChIKeyGAEYSWNHQHWKDJ-UHFFFAOYSA-M
MW1090.88 g/mol
LogP4.04
Rot. Bonds12

About lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide

lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide (PubChem CID 158194722) has the molecular formula C47H49F2LiN8O20 and a molecular weight of 1090.88 g/mol. Its IUPAC name is lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide.

Molecular Properties

Compound Namelithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide
PubChem CID158194722
Molecular FormulaC47H49F2LiN8O20
Molecular Weight1090.88 g/mol
Exact Mass1090.32
IUPAC Namelithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide
SMILESCNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2C.COC(OC)OC.Cn1cnc2cc(C(=O)O)ccc21.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.[Li+].[OH-]
InChIInChI=1S/C10H10N2O2.C9H10N2O4.C9H8N2O2.C8H6FNO4.C7H4FNO4.C4H10O3.Li.H2O/c1-12-6-11-8-5-7(10(13)14-2)3-4-9(8)12;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-5-10-7-4-6(9(12)13)2-3-8(7)11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-4(6-2)7-3;;/h3-6H,1-2H3;3-5,10H,1-2H3;2-5H,1H3,(H,12,13);2-4H,1H3;1-3H,(H,10,11);4H,1-3H3;;1H2/q;;;;;;+1;/p-1
InChIKeyGAEYSWNHQHWKDJ-UHFFFAOYSA-M
XLogP4.04
TPSA388.28 Ų
H-Bond Donors3
H-Bond Acceptors23
Rotatable Bonds12
Heavy Atoms78
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 5001090.88
LogP ≤ 54.04
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1023

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide with MolForge

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Related Compounds

(3-Amino-4-anilinophenyl)-phenylmethanone;phenyl-(1-phenylbenzimidazol-5-yl)methanone;2,2,2-trifluoro-1-phenyl-1-(1-phenylbenzimidazol-5-yl)ethanol;trimethoxymethane
CID 157748282
1-(3,4-Difluorophenyl)benzimidazole-5-carboxylic acid;1-phenylbenzimidazole-5-carboxylic acid;1-[4-(trifluoromethyl)phenyl]benzimidazole-5-carboxylic acid
CID 159950593
2-Tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylic acid;methyl 2-tert-butyl-1-[(4,4-difluorocyclohexyl)methyl]benzimidazole-5-carboxylate
CID 160697778
methyl 1-(5,6-difluoro-1H-benzimidazol-2-yl)benzimidazole-5-carboxylate
CID 175716114
N-((3-pyridyl)methyl)benzimidazole, 4-NO2-PhCOOH, 3,5-di(NO2)-PhCOOH
CID 139179341
2-(4-fluoro-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 139212866
2-(4-imidazol-1-yl-3-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 139212868
Methyl 1-butyl-2-[2-(4-nitrophenyl)-1-propan-2-ylbenzimidazol-5-yl]benzimidazole-5-carboxylate
CID 12123917
3-Benzylbenzimidazole-5-carboxylic acid;ethyl 3-benzylbenzimidazole-5-carboxylate
CID 157179990
3-Bromoaniline;4-(3-bromoanilino)-3-nitrobenzoic acid;1-[1-(3-bromophenyl)benzimidazole-5-carbonyl]piperidine-4-carboxamide;1-(3-bromophenyl)benzimidazole-5-carboxylic acid;4-fluoro-3-nitrobenzoic acid
CID 157239490
Diethoxymethoxyethane;ethyl 4-amino-3-(benzylamino)benzoate;ethyl 3-benzylbenzimidazole-5-carboxylate
CID 157987963
N-(5-acetyl-2-aminophenyl)acetamide;N-(5-acetyl-2-nitrophenyl)acetamide;1-(3-amino-4-nitrophenyl)ethanone;azane;1-(1-ethyl-2-methylbenzimidazol-5-yl)ethanone;3-fluoro-4-nitrobenzoic acid;1-(3-fluoro-4-nitrophenyl)ethanone;hydrate
CID 158048700

Frequently Asked Questions

What is the IUPAC name of lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide?
The IUPAC name of lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide (CID 158194722) is lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide.
What is the SMILES notation for lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide?
The canonical SMILES for lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide is CNc1ccc(C(=O)OC)cc1[N+](=O)[O-].COC(=O)c1ccc(F)c([N+](=O)[O-])c1.COC(=O)c1ccc2c(c1)ncn2C.COC(OC)OC.Cn1cnc2cc(C(=O)O)ccc21.O=C(O)c1ccc(F)c([N+](=O)[O-])c1.[Li+].[OH-].
What is the InChIKey of lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide?
The InChIKey is GAEYSWNHQHWKDJ-UHFFFAOYSA-M. The full InChI is InChI=1S/C10H10N2O2.C9H10N2O4.C9H8N2O2.C8H6FNO4.C7H4FNO4.C4H10O3.Li.H2O/c1-12-6-11-8-5-7(10(13)14-2)3-4-9(8)12;1-10-7-4-3-6(9(12)15-2)5-8(7)11(13)14;1-11-5-10-7-4-6(9(12)13)2-3-8(7)11;1-14-8(11)5-2-3-6(9)7(4-5)10(12)13;8-5-2-1-4(7(10)11)3-6(5)9(12)13;1-5-4(6-2)7-3;;/h3-6H,1-2H3;3-5,10H,1-2H3;2-5H,1H3,(H,12,13);2-4H,1H3;1-3H,(H,10,11);4H,1-3H3;;1H2/q;;;;;;+1;/p-1.
What are the key properties of lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide?
lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide has a molecular weight of 1090.88 g/mol, XLogP of 4.04, 12 rotatable bonds, 3 hydrogen bond donors, and 23 hydrogen bond acceptors.
Where does this data come from?
All data for lithium;4-fluoro-3-nitrobenzoic acid;1-methylbenzimidazole-5-carboxylic acid;methyl 4-fluoro-3-nitrobenzoate;methyl 4-(methylamino)-3-nitrobenzoate;methyl 1-methylbenzimidazole-5-carboxylate;trimethoxymethane;hydroxide is sourced from PubChem (CID 158194722), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).