2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide

C13H15N3O3 — CID 107810831

IUPAC2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide
SMILESCCCC(C#N)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O3/c1-3-5-10(8-14)13(17)15-11-6-4-7-12(9(11)2)16(18)19/h4,6-7,10H,3,5H2,1-2H3,(H,15,17)
InChIKeyGXCOPYJVXWYBRE-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.78
Rot. Bonds5

About 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide

2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide (PubChem CID 107810831) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide.

Molecular Properties

Compound Name2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide
PubChem CID107810831
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide
SMILESCCCC(C#N)C(=O)Nc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H15N3O3/c1-3-5-10(8-14)13(17)15-11-6-4-7-12(9(11)2)16(18)19/h4,6-7,10H,3,5H2,1-2H3,(H,15,17)
InChIKeyGXCOPYJVXWYBRE-UHFFFAOYSA-N
XLogP2.78
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.78
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 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide 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

2-(2-methyl-3-nitroanilino)ethene-1,1,2-tricarbonitrile
CID 168600567
4-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 4800327
1-(3-hydroxybutyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111336778
2-amino-3-methoxy-N-(2-methyl-3-nitrophenyl)propanamide
CID 81082853
(2-methyl-3-nitrophenyl)urea
CID 22416531
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
3-[(2-methyl-3-nitrophenyl)carbamoylamino]pentanoic acid
CID 107810967
2-(carbamoylamino)-3-methyl-N-(2-methyl-3-nitrophenyl)pentanamide
CID 56777668
N-(2-methyl-3-nitrophenyl)-2-propylsulfonylacetamide
CID 47379973
1-(3-ethyl-2-hydroxypentyl)-3-(2-methyl-3-nitrophenyl)urea
CID 111116780
N-[(2-methyl-3-nitrophenyl)carbamoyl]formamide
CID 174454415
3-hydroxy-2-[(2-methyl-3-nitrophenyl)carbamoylamino]propanoic acid
CID 107810995

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide?
The IUPAC name of 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide (CID 107810831) is 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide.
What is the SMILES notation for 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide?
The canonical SMILES for 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide is CCCC(C#N)C(=O)Nc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide?
The InChIKey is GXCOPYJVXWYBRE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-3-5-10(8-14)13(17)15-11-6-4-7-12(9(11)2)16(18)19/h4,6-7,10H,3,5H2,1-2H3,(H,15,17).
What are the key properties of 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide?
2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide has a molecular weight of 261.28 g/mol, XLogP of 2.78, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide is sourced from PubChem (CID 107810831), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).