2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile

C18H12N6O2 — CID 5414988

IUPAC2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile
SMILESCc1nc2n(/N=C\c3ccc([N+](=O)[O-])cc3)c3ccccc3n2c1C#N
InChIInChI=1S/C18H12N6O2/c1-12-17(10-19)22-15-4-2-3-5-16(15)23(18(22)21-12)20-11-13-6-8-14(9-7-13)24(25)26/h2-9,11H,1H3/b20-11-
InChIKeyRNHQTNJXCDCRPD-JAIQZWGSSA-N
MW344.33 g/mol
LogP3.26
Rot. Bonds3

About 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile

2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile (PubChem CID 5414988) has the molecular formula C18H12N6O2 and a molecular weight of 344.33 g/mol. Its IUPAC name is 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile.

Molecular Properties

Compound Name2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile
PubChem CID5414988
Molecular FormulaC18H12N6O2
Molecular Weight344.33 g/mol
Exact Mass344.10
IUPAC Name2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile
SMILESCc1nc2n(/N=C\c3ccc([N+](=O)[O-])cc3)c3ccccc3n2c1C#N
InChIInChI=1S/C18H12N6O2/c1-12-17(10-19)22-15-4-2-3-5-16(15)23(18(22)21-12)20-11-13-6-8-14(9-7-13)24(25)26/h2-9,11H,1H3/b20-11-
InChIKeyRNHQTNJXCDCRPD-JAIQZWGSSA-N
XLogP3.26
TPSA101.52 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.33
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', '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

(Z)-N-(2-methylbenzimidazol-1-yl)-1-(4-nitrophenyl)methanimine
CID 5414282
4,6-dimethyl-1-[(4-nitrophenyl)methylideneamino]-2-oxopyridine-3-carbonitrile
CID 750182
3-(4-methyl-2-phenyl-1,3-thiazol-5-yl)-4-[(Z)-(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 162648351
4-[(4-nitrophenyl)methylideneamino]-3-pyridin-2-yl-1H-1,2,4-triazole-5-thione
CID 929846
3-(2-fluorophenyl)-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 932928
3-[(Z)-(4-nitrophenyl)methylideneamino]-2-propylquinazolin-4-one
CID 5424130
(E)-N-[(E)-(4-nitrophenyl)methylideneamino]-1-phenylmethanimine
CID 139599955
(Z)-N-(3-benzyl-5-methylsulfanyl-1,2,4-triazol-4-yl)-1-(4-nitrophenyl)methanimine
CID 110522259
2-(2-methylphenyl)-3-[(4-nitrophenyl)methylideneamino]-5,6,7,8-tetrahydro-[1]benzothiolo[2,3-d]pyrimidin-4-one
CID 2306134
3-benzyl-4-[(4-nitrophenyl)methylideneamino]-1H-1,2,4-triazole-5-thione
CID 74636105
2-[(4-methylanilino)methyl]-3-[(E)-(4-nitrophenyl)methylideneamino]quinazolin-4-one
CID 11729350
1-(4-nitrophenyl)-N-trimethylsilylmethanimine
CID 71350619

Frequently Asked Questions

What is the IUPAC name of 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile?
The IUPAC name of 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile (CID 5414988) is 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile.
What is the SMILES notation for 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile?
The canonical SMILES for 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile is Cc1nc2n(/N=C\c3ccc([N+](=O)[O-])cc3)c3ccccc3n2c1C#N.
What is the InChIKey of 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile?
The InChIKey is RNHQTNJXCDCRPD-JAIQZWGSSA-N. The full InChI is InChI=1S/C18H12N6O2/c1-12-17(10-19)22-15-4-2-3-5-16(15)23(18(22)21-12)20-11-13-6-8-14(9-7-13)24(25)26/h2-9,11H,1H3/b20-11-.
What are the key properties of 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile?
2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile has a molecular weight of 344.33 g/mol, XLogP of 3.26, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-4-[(Z)-(4-nitrophenyl)methylideneamino]imidazo[1,2-a]benzimidazole-1-carbonitrile is sourced from PubChem (CID 5414988), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).