2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile

C17H10N6O2 — CID 168544116

IUPAC2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C17H10N6O2/c18-8-11(9-19)10-20-13-3-1-12(2-4-13)17-21-15-6-5-14(23(24)25)7-16(15)22-17/h1-7,10,20H,(H,21,22)
InChIKeyCPSLULKRUSYVDH-UHFFFAOYSA-N
MW330.31 g/mol
LogP3.48
Rot. Bonds4

About 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile

2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile (PubChem CID 168544116) has the molecular formula C17H10N6O2 and a molecular weight of 330.31 g/mol. Its IUPAC name is 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
PubChem CID168544116
Molecular FormulaC17H10N6O2
Molecular Weight330.31 g/mol
Exact Mass330.09
IUPAC Name2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile
SMILESN#CC(C#N)=CNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1
InChIInChI=1S/C17H10N6O2/c18-8-11(9-19)10-20-13-3-1-12(2-4-13)17-21-15-6-5-14(23(24)25)7-16(15)22-17/h1-7,10,20H,(H,21,22)
InChIKeyCPSLULKRUSYVDH-UHFFFAOYSA-N
XLogP3.48
TPSA131.43 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.31
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]pyridin-4-amine
CID 157043965
4-nitro-N-[4-(6-nitro-1H-benzimidazol-2-yl)phenyl]benzamide
CID 3113823
N-hydroperoxy-2-(4-nitrophenyl)-3H-benzimidazol-5-amine
CID 20806553
dimethyl (E)-2-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]but-2-enedioate
CID 168568283
2-methyl-4-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686918
2-bromo-5-(6-nitro-1H-benzimidazol-2-yl)aniline
CID 91686922
1-(2-hydroxyethyl)-3-[4-(6-nitro-1H-benzimidazol-2-yl)anilino]pyrrole-2,5-dione
CID 168558389
2-(4-nitrophenyl)-3H-benzimidazole-5-carboxylic acid
CID 10612945
2-(4-ethoxyphenyl)-6-nitro-1H-benzimidazole
CID 110539368
2-(4-nitrophenyl)-3H-benzimidazole-5-carbohydrazide
CID 91902909
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

Frequently Asked Questions

What is the IUPAC name of 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
The IUPAC name of 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile (CID 168544116) is 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile.
What is the SMILES notation for 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
The canonical SMILES for 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile is N#CC(C#N)=CNc1ccc(-c2nc3ccc([N+](=O)[O-])cc3[nH]2)cc1.
What is the InChIKey of 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
The InChIKey is CPSLULKRUSYVDH-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H10N6O2/c18-8-11(9-19)10-20-13-3-1-12(2-4-13)17-21-15-6-5-14(23(24)25)7-16(15)22-17/h1-7,10,20H,(H,21,22).
What are the key properties of 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile?
2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile has a molecular weight of 330.31 g/mol, XLogP of 3.48, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[4-(6-nitro-1H-benzimidazol-2-yl)anilino]methylidene]propanedinitrile is sourced from PubChem (CID 168544116), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).