methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate

C18H18N4O4 — CID 101159829

IUPACmethyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc([N+](=O)[O-])cc1)n2C(C)C
InChIInChI=1S/C18H18N4O4/c1-11(2)21-16-9-4-12(17(23)26-3)10-15(16)20-18(21)19-13-5-7-14(8-6-13)22(24)25/h4-11H,1-3H3,(H,19,20)
InChIKeyVHHSQHLONJCOAR-UHFFFAOYSA-N
MW354.37 g/mol
LogP4.06
Rot. Bonds5

About methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate

methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate (PubChem CID 101159829) has the molecular formula C18H18N4O4 and a molecular weight of 354.37 g/mol. Its IUPAC name is methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate.

Molecular Properties

Compound Namemethyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
PubChem CID101159829
Molecular FormulaC18H18N4O4
Molecular Weight354.37 g/mol
Exact Mass354.13
IUPAC Namemethyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate
SMILESCOC(=O)c1ccc2c(c1)nc(Nc1ccc([N+](=O)[O-])cc1)n2C(C)C
InChIInChI=1S/C18H18N4O4/c1-11(2)21-16-9-4-12(17(23)26-3)10-15(16)20-18(21)19-13-5-7-14(8-6-13)22(24)25/h4-11H,1-3H3,(H,19,20)
InChIKeyVHHSQHLONJCOAR-UHFFFAOYSA-N
XLogP4.06
TPSA99.29 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.37
LogP ≤ 54.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

Analyze methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl 4-chloro-3-nitrobenzoate;methyl 1-propan-2-yl-2-[[6-(trifluoromethoxy)-1,3-benzothiazol-2-yl]amino]benzimidazole-5-carboxylate
CID 161412844
methyl 1-methyl-2-[[(2R)-3-methylbutan-2-yl]amino]benzimidazole-5-carboxylate
CID 69401976
methyl 3-[(4-nitrophenyl)carbamoyl]benzoate
CID 17175216
N-[2-[(4-ethylpiperazin-1-yl)methyl]-1-propan-2-ylbenzimidazol-5-yl]-4-nitrobenzamide
CID 29093176
methyl 4-(4-nitrobenzoyl)benzoate
CID 596153
methyl 1-ethyl-2-methylbenzimidazole-5-carboxylate;2,4,6-trinitrophenol
CID 21232887
1-[2-(4-nitroanilino)imidazo[4,5-b]pyridin-3-yl]propan-2-one
CID 58577721
6-methoxy-3-(4-methylpentan-2-yl)-2-(4-nitroanilino)quinazolin-4-one
CID 10872967
methyl 2-(2-chloro-4-nitrophenyl)sulfanyl-1,3-benzothiazole-5-carboxylate
CID 67256899
2-(4-nitroanilino)-1H-[1,2,4]triazolo[1,5-a]benzimidazole-6-carboxylic acid
CID 82563964
1-ethyl-2-methyl-N'-(4-nitrobenzoyl)benzimidazole-5-carbohydrazide
CID 26536246
methyl 3-bromo-4-(4-nitrophenyl)sulfanylbenzoate
CID 91879375

Frequently Asked Questions

What is the IUPAC name of methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate?
The IUPAC name of methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate (CID 101159829) is methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate.
What is the SMILES notation for methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate?
The canonical SMILES for methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate is COC(=O)c1ccc2c(c1)nc(Nc1ccc([N+](=O)[O-])cc1)n2C(C)C.
What is the InChIKey of methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate?
The InChIKey is VHHSQHLONJCOAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H18N4O4/c1-11(2)21-16-9-4-12(17(23)26-3)10-15(16)20-18(21)19-13-5-7-14(8-6-13)22(24)25/h4-11H,1-3H3,(H,19,20).
What are the key properties of methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate?
methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate has a molecular weight of 354.37 g/mol, XLogP of 4.06, 5 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(4-nitroanilino)-1-propan-2-ylbenzimidazole-5-carboxylate is sourced from PubChem (CID 101159829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).