methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate

C31H28F2N6O6 — CID 158329558

IUPACmethyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N)c(F)c1Nc1ccccc1C.COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccccc1C
InChIInChI=1S/C16H14FN3O2.C15H14FN3O4/c1-9-5-3-4-6-11(9)20-14-10(16(21)22-2)7-12-15(13(14)17)19-8-18-12;1-8-5-3-4-6-10(8)18-14-9(15(20)23-2)7-11(19(21)22)13(17)12(14)16/h3-8,20H,1-2H3,(H,18,19);3-7,18H,17H2,1-2H3
InChIKeyGPVKLWIRMPAZBZ-UHFFFAOYSA-N
MW618.60 g/mol
LogP6.70
Rot. Bonds7

About methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate

methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate (PubChem CID 158329558) has the molecular formula C31H28F2N6O6 and a molecular weight of 618.60 g/mol. Its IUPAC name is methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate
PubChem CID158329558
Molecular FormulaC31H28F2N6O6
Molecular Weight618.60 g/mol
Exact Mass618.20
IUPAC Namemethyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate
SMILESCOC(=O)c1cc([N+](=O)[O-])c(N)c(F)c1Nc1ccccc1C.COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccccc1C
InChIInChI=1S/C16H14FN3O2.C15H14FN3O4/c1-9-5-3-4-6-11(9)20-14-10(16(21)22-2)7-12-15(13(14)17)19-8-18-12;1-8-5-3-4-6-10(8)18-14-9(15(20)23-2)7-11(19(21)22)13(17)12(14)16/h3-8,20H,1-2H3,(H,18,19);3-7,18H,17H2,1-2H3
InChIKeyGPVKLWIRMPAZBZ-UHFFFAOYSA-N
XLogP6.70
TPSA174.50 Ų
H-Bond Donors4
H-Bond Acceptors10
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500618.60
LogP ≤ 56.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

methyl 7-fluoro-6-(4-methylanilino)-3H-benzimidazole-5-carboxylate
CID 142807797
methyl 3-fluoro-2-(4-iodo-2-methylanilino)-4-methyl-5-nitrobenzoate
CID 89374397
methyl 7-fluoro-6-(2-methylanilino)-1,3-benzoxazole-5-carboxylate
CID 22180105
6-(4-bromo-2-methylanilino)-N-cyclopropyl-7-fluoro-N-methoxy-3H-benzimidazole-5-carboxamide
CID 174480602
methyl 6-(4-bromo-2-chloroanilino)-7-chloro-3H-benzimidazole-5-carboxylate
CID 68817775
dimethyl 4-amino-3-methyl-5-nitrobenzene-1,2-dicarboxylate
CID 59761781
(3-aminopyrrolidin-1-yl)-[6-(4-bromo-2-methylanilino)-7-fluoro-3H-benzimidazol-5-yl]methanone
CID 58890637
6-(4-bromo-2-fluoroanilino)-7-fluoro-3H-benzimidazole-5-carboxylic acid
CID 21114208
methyl 4-anilino-2,3-difluoro-5-nitrobenzoate
CID 87891474
methyl 4-amino-1H-benzimidazole-5-carboxylate
CID 131010029
1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate
CID 160743309
4-(2-methylanilino)-3,5-dinitrobenzohydrazide
CID 132593736

Frequently Asked Questions

What is the IUPAC name of methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate?
The IUPAC name of methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate (CID 158329558) is methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate.
What is the SMILES notation for methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate?
The canonical SMILES for methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate is COC(=O)c1cc([N+](=O)[O-])c(N)c(F)c1Nc1ccccc1C.COC(=O)c1cc2[nH]cnc2c(F)c1Nc1ccccc1C.
What is the InChIKey of methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate?
The InChIKey is GPVKLWIRMPAZBZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14FN3O2.C15H14FN3O4/c1-9-5-3-4-6-11(9)20-14-10(16(21)22-2)7-12-15(13(14)17)19-8-18-12;1-8-5-3-4-6-10(8)18-14-9(15(20)23-2)7-11(19(21)22)13(17)12(14)16/h3-8,20H,1-2H3,(H,18,19);3-7,18H,17H2,1-2H3.
What are the key properties of methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate?
methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate has a molecular weight of 618.60 g/mol, XLogP of 6.70, 7 rotatable bonds, 4 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-amino-3-fluoro-2-(2-methylanilino)-5-nitrobenzoate;methyl 7-fluoro-6-(2-methylanilino)-3H-benzimidazole-5-carboxylate is sourced from PubChem (CID 158329558), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).