2-cyano-N-(2-methyl-5-nitrophenyl)butanamide

C12H13N3O3 — CID 114009708

IUPAC2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H13N3O3/c1-3-9(7-13)12(16)14-11-6-10(15(17)18)5-4-8(11)2/h4-6,9H,3H2,1-2H3,(H,14,16)
InChIKeyFOJXBLHAYGIWTM-UHFFFAOYSA-N
MW247.25 g/mol
LogP2.39
Rot. Bonds4

About 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide

2-cyano-N-(2-methyl-5-nitrophenyl)butanamide (PubChem CID 114009708) has the molecular formula C12H13N3O3 and a molecular weight of 247.25 g/mol. Its IUPAC name is 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
PubChem CID114009708
Molecular FormulaC12H13N3O3
Molecular Weight247.25 g/mol
Exact Mass247.10
IUPAC Name2-cyano-N-(2-methyl-5-nitrophenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1C
InChIInChI=1S/C12H13N3O3/c1-3-9(7-13)12(16)14-11-6-10(15(17)18)5-4-8(11)2/h4-6,9H,3H2,1-2H3,(H,14,16)
InChIKeyFOJXBLHAYGIWTM-UHFFFAOYSA-N
XLogP2.39
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.25
LogP ≤ 52.39
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'}

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Related Compounds

2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921
1-ethyl-3-(2-methyl-5-nitrophenyl)urea
CID 103600891
N-(2-methyl-5-nitrophenyl)-2-(4-methylphenoxy)butanamide
CID 4949937
2-benzylsulfanyl-N-(2-methyl-5-nitrophenyl)propanamide
CID 23858683
2,3-dimethyl-4-(2-methyl-5-nitroanilino)-4-oxobutanoic acid
CID 103496518
2-acetamido-N-(2-methyl-5-nitrophenyl)propanamide
CID 78783908
2-(2,4-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 132652338
1-(2-methyl-5-nitrophenyl)-3-(2-methylphenyl)urea
CID 19165614
2-(2,3-dimethylphenoxy)-N-(2-methyl-5-nitrophenyl)butanamide
CID 46763828
1-(2-methyl-5-nitrophenyl)-3-propylthiourea
CID 8620233
1-ethyl-1-methyl-3-(2-methyl-5-nitrophenyl)urea
CID 113229838
N-(4-chloro-2-methylphenyl)-2-cyanobutanamide
CID 55207021

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide?
The IUPAC name of 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide (CID 114009708) is 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide.
What is the SMILES notation for 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide?
The canonical SMILES for 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide is CCC(C#N)C(=O)Nc1cc([N+](=O)[O-])ccc1C.
What is the InChIKey of 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide?
The InChIKey is FOJXBLHAYGIWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13N3O3/c1-3-9(7-13)12(16)14-11-6-10(15(17)18)5-4-8(11)2/h4-6,9H,3H2,1-2H3,(H,14,16).
What are the key properties of 2-cyano-N-(2-methyl-5-nitrophenyl)butanamide?
2-cyano-N-(2-methyl-5-nitrophenyl)butanamide has a molecular weight of 247.25 g/mol, XLogP of 2.39, 4 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-5-nitrophenyl)butanamide is sourced from PubChem (CID 114009708), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).