2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine

C14H11N5O4 — CID 4214625

IUPAC2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine
SMILESCc1nc2c([N+](=O)[O-])c(Nc3ccccc3)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H11N5O4/c1-8-15-10-7-11(18(20)21)13(14(19(22)23)12(10)16-8)17-9-5-3-2-4-6-9/h2-7,17H,1H3,(H,15,16)
InChIKeyHCQGYYWCIJDXGP-UHFFFAOYSA-N
MW313.27 g/mol
LogP3.43
Rot. Bonds4

About 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine

2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine (PubChem CID 4214625) has the molecular formula C14H11N5O4 and a molecular weight of 313.27 g/mol. Its IUPAC name is 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine.

Molecular Properties

Compound Name2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine
PubChem CID4214625
Molecular FormulaC14H11N5O4
Molecular Weight313.27 g/mol
Exact Mass313.08
IUPAC Name2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine
SMILESCc1nc2c([N+](=O)[O-])c(Nc3ccccc3)c([N+](=O)[O-])cc2[nH]1
InChIInChI=1S/C14H11N5O4/c1-8-15-10-7-11(18(20)21)13(14(19(22)23)12(10)16-8)17-9-5-3-2-4-6-9/h2-7,17H,1H3,(H,15,16)
InChIKeyHCQGYYWCIJDXGP-UHFFFAOYSA-N
XLogP3.43
TPSA126.99 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.27
LogP ≤ 53.43
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'}

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Related Compounds

5-Nitrobenzimidazole
CID 7195
1H-Benzimidazol-6-amine, 2-(4-aminophenyl)-
CID 24260
2-Methyl-5-nitrobenzimidazole
CID 74524
6-Nitro-2-(2-pyridyl)benzimidazole
CID 100489
5-Amino-2-(trifluoromethyl)benzimidazole
CID 19345
6-Nitro-2-(trifluoromethyl)-1H-benzimidazole
CID 67595
2-Guanidino-5-nitrobenzimidazole
CID 3246448
1H-Benzimidazole, 6-nitro-, nitrate (1:1)
CID 119743
6-Nitro-2-(phenylmethyl)-1H-benzimidazole
CID 23578
(5-nitro-1H-1,3-benzodiazol-2-yl)methanol
CID 3744471
2-Amino-5-nitrobenzimidazole
CID 5220052
2-chloro-5-nitro-1H-1,3-benzodiazole
CID 516032

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine?
The IUPAC name of 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine (CID 4214625) is 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine.
What is the SMILES notation for 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine?
The canonical SMILES for 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine is Cc1nc2c([N+](=O)[O-])c(Nc3ccccc3)c([N+](=O)[O-])cc2[nH]1.
What is the InChIKey of 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine?
The InChIKey is HCQGYYWCIJDXGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H11N5O4/c1-8-15-10-7-11(18(20)21)13(14(19(22)23)12(10)16-8)17-9-5-3-2-4-6-9/h2-7,17H,1H3,(H,15,16).
What are the key properties of 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine?
2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine has a molecular weight of 313.27 g/mol, XLogP of 3.43, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4,6-dinitro-N-phenyl-1H-benzimidazol-5-amine is sourced from PubChem (CID 4214625), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).