methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate

C29H24N4O6 — CID 158085851

IUPACmethyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate
SMILESCOC(=O)c1ccc(-n2cnc3ccccc32)cc1.COC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O2.C14H12N2O4/c1-19-15(18)11-6-8-12(9-7-11)17-10-16-13-4-2-3-5-14(13)17;1-20-14(17)10-6-8-11(9-7-10)15-12-4-2-3-5-13(12)16(18)19/h2-10H,1H3;2-9,15H,1H3
InChIKeyFNMSZXGEWMBBSD-UHFFFAOYSA-N
MW524.53 g/mol
LogP5.94
Rot. Bonds6

About methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate

methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate (PubChem CID 158085851) has the molecular formula C29H24N4O6 and a molecular weight of 524.53 g/mol. Its IUPAC name is methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate.

Molecular Properties

Compound Namemethyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate
PubChem CID158085851
Molecular FormulaC29H24N4O6
Molecular Weight524.53 g/mol
Exact Mass524.17
IUPAC Namemethyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate
SMILESCOC(=O)c1ccc(-n2cnc3ccccc32)cc1.COC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1
InChIInChI=1S/C15H12N2O2.C14H12N2O4/c1-19-15(18)11-6-8-12(9-7-11)17-10-16-13-4-2-3-5-14(13)17;1-20-14(17)10-6-8-11(9-7-10)15-12-4-2-3-5-13(12)16(18)19/h2-10H,1H3;2-9,15H,1H3
InChIKeyFNMSZXGEWMBBSD-UHFFFAOYSA-N
XLogP5.94
TPSA125.59 Ų
H-Bond Donors1
H-Bond Acceptors9
Rotatable Bonds6
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500524.53
LogP ≤ 55.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

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

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Related Compounds

Brd4770
CID 72193870
Methyl 1-phenyl-1H-benzo[d]imidazole-5-carboxylate
CID 5328469
methyl 4-(6-(diisopentylcarbamoyl)-1-(3-(piperidin-1-yl)propyl)-1H-benzo[d]imidazol-2-ylamino)benzoate
CID 44432941
methyl 4-({[2-(4-amino-1,2,5-oxadiazol-3-yl)-1H-benzimidazol-1-yl]acetyl}amino)benzoate
CID 1017540
Methyl 4-(benzimidazol-1-yl)benzoate
CID 5328451
4-[(1-Benzyl-1H-benzoimidazol-2-ylmethyl)-amino]-benzoic acid
CID 1097871
4-{2-[2-(4-Amino-furazan-3-yl)-benzoimidazol-1-yl]-acetylamino}-benzoic acid isopropyl ester
CID 3143915
4-(1H-1,3-benzodiazol-1-yl)benzoic acid
CID 4962189
Methyl 1-phenylbenzoimidazole-6-carboxylate
CID 5328478
ethyl 4-{[(1-methyl-1H-benzimidazol-2-yl)methylene]amino}benzoate
CID 873035
methyl 4-{[(1,2-dimethyl-1H-benzimidazol-5-yl)carbamoyl]amino}benzoate
CID 893997
4-[2-(5,6-Dimethyl-benzoimidazol-1-yl)-acetylamino]-benzoic acid ethyl ester
CID 1147047

Frequently Asked Questions

What is the IUPAC name of methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate?
The IUPAC name of methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate (CID 158085851) is methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate.
What is the SMILES notation for methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate?
The canonical SMILES for methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate is COC(=O)c1ccc(-n2cnc3ccccc32)cc1.COC(=O)c1ccc(Nc2ccccc2[N+](=O)[O-])cc1.
What is the InChIKey of methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate?
The InChIKey is FNMSZXGEWMBBSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12N2O2.C14H12N2O4/c1-19-15(18)11-6-8-12(9-7-11)17-10-16-13-4-2-3-5-14(13)17;1-20-14(17)10-6-8-11(9-7-10)15-12-4-2-3-5-13(12)16(18)19/h2-10H,1H3;2-9,15H,1H3.
What are the key properties of methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate?
methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate has a molecular weight of 524.53 g/mol, XLogP of 5.94, 6 rotatable bonds, 1 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-(benzimidazol-1-yl)benzoate;methyl 4-(2-nitroanilino)benzoate is sourced from PubChem (CID 158085851), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).