1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide

C13H13N3O3 — CID 103145506

IUPAC1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1(C#N)CC1
InChIInChI=1S/C13H13N3O3/c1-8-6-11(16(18)19)9(2)5-10(8)15-12(17)13(7-14)3-4-13/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyJGPPRCLHBPVACK-UHFFFAOYSA-N
MW259.26 g/mol
LogP2.45
Rot. Bonds3

About 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide

1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide (PubChem CID 103145506) has the molecular formula C13H13N3O3 and a molecular weight of 259.26 g/mol. Its IUPAC name is 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide.

Molecular Properties

Compound Name1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
PubChem CID103145506
Molecular FormulaC13H13N3O3
Molecular Weight259.26 g/mol
Exact Mass259.10
IUPAC Name1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide
SMILESCc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1(C#N)CC1
InChIInChI=1S/C13H13N3O3/c1-8-6-11(16(18)19)9(2)5-10(8)15-12(17)13(7-14)3-4-13/h5-6H,3-4H2,1-2H3,(H,15,17)
InChIKeyJGPPRCLHBPVACK-UHFFFAOYSA-N
XLogP2.45
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.26
LogP ≤ 52.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide 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-cyano-N-(4-methyl-2-nitrophenyl)cyclopropane-1-carboxamide
CID 107857068
N-(2-bromo-4-methyl-5-nitrophenyl)-1-cyano-3-methylcyclobutane-1-carboxamide
CID 104815337
1-cyano-N-(4-methyl-3-nitrophenyl)cyclohexane-1-carboxamide
CID 60584340
1-cyano-N-(2-nitrophenyl)cyclopentane-1-carboxamide
CID 103604334
1-cyano-N-(2,5-difluoro-4-methylphenyl)cyclopropane-1-carboxamide
CID 103586091
N-(2-bromo-4-nitrophenyl)-1-cyanocyclopropane-1-carboxamide
CID 114003676
1-cyano-N-(4,5-dimethoxy-2-methylphenyl)cyclopentane-1-carboxamide
CID 29240891
4-amino-N-(2,4-dimethyl-5-nitrophenyl)oxane-4-carboxamide
CID 104757718
N-(2,5-dimethyl-4-nitrophenyl)prop-2-enamide
CID 70500560
1-cyano-N-(2,5-dimethylphenyl)cyclopentane-1-carboxamide
CID 51246024
3-amino-N-(2,4-dimethyl-5-nitrophenyl)oxolane-3-carboxamide
CID 104757785
1-cyano-3-methyl-N-(4-methyl-2-nitrophenyl)cyclobutane-1-carboxamide
CID 107857076

Frequently Asked Questions

What is the IUPAC name of 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide?
The IUPAC name of 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide (CID 103145506) is 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide.
What is the SMILES notation for 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide?
The canonical SMILES for 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide is Cc1cc([N+](=O)[O-])c(C)cc1NC(=O)C1(C#N)CC1.
What is the InChIKey of 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide?
The InChIKey is JGPPRCLHBPVACK-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O3/c1-8-6-11(16(18)19)9(2)5-10(8)15-12(17)13(7-14)3-4-13/h5-6H,3-4H2,1-2H3,(H,15,17).
What are the key properties of 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide?
1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide has a molecular weight of 259.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyano-N-(2,5-dimethyl-4-nitrophenyl)cyclopropane-1-carboxamide is sourced from PubChem (CID 103145506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).