1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate

C16H16N4O4 — CID 160743309

IUPAC1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1.NCc1cccc2[nH]cnc12
InChIInChI=1S/C8H9N3.C8H7NO4/c9-4-6-2-1-3-7-8(6)11-5-10-7;1-13-8(10)6-3-2-4-7(5-6)9(11)12/h1-3,5H,4,9H2,(H,10,11);2-5H,1H3
InChIKeyRVWIEGFKGWQJKM-UHFFFAOYSA-N
MW328.33 g/mol
LogP2.40
Rot. Bonds3

About 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate

1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate (PubChem CID 160743309) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate.

Molecular Properties

Compound Name1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate
PubChem CID160743309
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC Name1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate
SMILESCOC(=O)c1cccc([N+](=O)[O-])c1.NCc1cccc2[nH]cnc12
InChIInChI=1S/C8H9N3.C8H7NO4/c9-4-6-2-1-3-7-8(6)11-5-10-7;1-13-8(10)6-3-2-4-7(5-6)9(11)12/h1-3,5H,4,9H2,(H,10,11);2-5H,1H3
InChIKeyRVWIEGFKGWQJKM-UHFFFAOYSA-N
XLogP2.40
TPSA124.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.40
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate 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

ethane;methyl 3-nitrobenzoate
CID 166455377
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
1,3-dinitrobenzene;methyl benzoate
CID 174443884
methyl 3-nitrobenzoate;3-nitrobenzoic acid;thionyl dichloride
CID 160955093
2-(3-nitrobenzoyl)oxyacetic acid
CID 86135249
methyl 4-(aminomethyl)-3-nitrobenzoate
CID 53419662
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
ethyl 6-nitro-1H-benzimidazole-4-carboxylate
CID 121232287
methyl 3-(3H-benzimidazol-5-ylcarbamoylamino)benzoate
CID 108886048
N-(4-amino-6-oxo-1H-pyrimidin-5-yl)-3-nitrobenzamide
CID 135491145
methyl 3-[4-(2-hydroxypropan-2-yl)-1H-benzimidazol-5-yl]benzoate
CID 175533011
(3-nitrophenyl)methyl 3-(2-methylpropanoylamino)benzoate
CID 965891

Frequently Asked Questions

What is the IUPAC name of 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate?
The IUPAC name of 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate (CID 160743309) is 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate.
What is the SMILES notation for 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate?
The canonical SMILES for 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate is COC(=O)c1cccc([N+](=O)[O-])c1.NCc1cccc2[nH]cnc12.
What is the InChIKey of 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate?
The InChIKey is RVWIEGFKGWQJKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3.C8H7NO4/c9-4-6-2-1-3-7-8(6)11-5-10-7;1-13-8(10)6-3-2-4-7(5-6)9(11)12/h1-3,5H,4,9H2,(H,10,11);2-5H,1H3.
What are the key properties of 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate?
1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate has a molecular weight of 328.33 g/mol, XLogP of 2.40, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1H-benzimidazol-4-ylmethanamine;methyl 3-nitrobenzoate is sourced from PubChem (CID 160743309), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).