2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline

C14H12N4O2 — CID 91686918

IUPAC2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
SMILESCc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1N
InChIInChI=1S/C14H12N4O2/c1-8-6-9(2-4-11(8)15)14-16-12-5-3-10(18(19)20)7-13(12)17-14/h2-7H,15H2,1H3,(H,16,17)
InChIKeyALGVEAKGIXKVHD-UHFFFAOYSA-N
MW268.28 g/mol
LogP3.03
Rot. Bonds2

About 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline

2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline (PubChem CID 91686918) has the molecular formula C14H12N4O2 and a molecular weight of 268.28 g/mol. Its IUPAC name is 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline.

Molecular Properties

Compound Name2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
PubChem CID91686918
Molecular FormulaC14H12N4O2
Molecular Weight268.28 g/mol
Exact Mass268.10
IUPAC Name2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
SMILESCc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1N
InChIInChI=1S/C14H12N4O2/c1-8-6-9(2-4-11(8)15)14-16-12-5-3-10(18(19)20)7-13(12)17-14/h2-7H,15H2,1H3,(H,16,17)
InChIKeyALGVEAKGIXKVHD-UHFFFAOYSA-N
XLogP3.03
TPSA97.84 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.28
LogP ≤ 53.03
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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

2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
2-[4-[4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]phenyl]-3H-benzimidazol-5-amine
CID 142158117
4-aminobenzoic acid;4-nitrobenzene-1,2-diamine;4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 160698516
N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
ethane;2-methyl-6-nitro-1H-benzimidazole
CID 90798805
2-(4-chloro-2-methylphenyl)-6-nitro-1H-benzimidazole
CID 162663373
6-methoxy-2-(4-nitrophenyl)-1H-benzimidazole
CID 10563883
2-(1-methylpyridin-1-ium-3-yl)-6-nitro-1H-benzimidazole
CID 11783871
2-[2-methoxy-4-(6-nitro-1H-benzimidazol-2-yl)phenoxy]acetohydrazide
CID 166593690
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
CID 168544116
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline?
The IUPAC name of 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline (CID 91686918) is 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline.
What is the SMILES notation for 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline?
The canonical SMILES for 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline is Cc1cc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)ccc1N.
What is the InChIKey of 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline?
The InChIKey is ALGVEAKGIXKVHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N4O2/c1-8-6-9(2-4-11(8)15)14-16-12-5-3-10(18(19)20)7-13(12)17-14/h2-7H,15H2,1H3,(H,16,17).
What are the key properties of 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline?
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline has a molecular weight of 268.28 g/mol, XLogP of 3.03, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline is sourced from PubChem (CID 91686918), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).