1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile

C12H7N5O2 — CID 112595750

IUPAC1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESCc1ccc([N+](=O)[O-])c(-n2cnc(C#N)c2C#N)c1
InChIInChI=1S/C12H7N5O2/c1-8-2-3-10(17(18)19)11(4-8)16-7-15-9(5-13)12(16)6-14/h2-4,7H,1H3
InChIKeyLZZRFBXJFZUIAB-UHFFFAOYSA-N
MW253.22 g/mol
LogP1.83
Rot. Bonds2

About 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile

1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile (PubChem CID 112595750) has the molecular formula C12H7N5O2 and a molecular weight of 253.22 g/mol. Its IUPAC name is 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
PubChem CID112595750
Molecular FormulaC12H7N5O2
Molecular Weight253.22 g/mol
Exact Mass253.06
IUPAC Name1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
SMILESCc1ccc([N+](=O)[O-])c(-n2cnc(C#N)c2C#N)c1
InChIInChI=1S/C12H7N5O2/c1-8-2-3-10(17(18)19)11(4-8)16-7-15-9(5-13)12(16)6-14/h2-4,7H,1H3
InChIKeyLZZRFBXJFZUIAB-UHFFFAOYSA-N
XLogP1.83
TPSA108.54 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.22
LogP ≤ 51.83
H-Bond Donors ≤ 50
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 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile 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

1-(2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 112595783
1-(4-fluoro-5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 103594391
1-(4-chloro-5-fluoro-2-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945020
1-(2,3-difluoro-6-nitrophenyl)imidazole-4,5-dicarbonitrile
CID 115945037
2-(4,5-dicyanoimidazol-1-yl)-4-nitrobenzoic acid
CID 115944688
1-(2-cyanophenyl)imidazole-4,5-dicarbonitrile
CID 112595092
1-(6-methoxy-5-nitropyrimidin-4-yl)imidazole-4,5-dicarbonitrile
CID 115945022
1-(5-methyl-2-nitrophenyl)-1,2,4-triazole
CID 71289883
3-amino-4-(4,5-dicyanoimidazol-1-yl)benzenesulfonamide
CID 115944543
4-methyl-2-nitrophenolate
CID 6989903
1-[2-cyano-4-(trifluoromethyl)phenyl]imidazole-4,5-dicarbonitrile
CID 115944700
1-(5-bromo-2-cyano-3-pyridinyl)imidazole-4,5-dicarbonitrile
CID 114202972

Frequently Asked Questions

What is the IUPAC name of 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile (CID 112595750) is 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile is Cc1ccc([N+](=O)[O-])c(-n2cnc(C#N)c2C#N)c1.
What is the InChIKey of 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
The InChIKey is LZZRFBXJFZUIAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H7N5O2/c1-8-2-3-10(17(18)19)11(4-8)16-7-15-9(5-13)12(16)6-14/h2-4,7H,1H3.
What are the key properties of 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile?
1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile has a molecular weight of 253.22 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-methyl-2-nitrophenyl)imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 112595750), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).