2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide

C13H15N3O3 — CID 107856921

IUPAC2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-4-10(7-14)13(17)15-11-5-8(2)9(3)6-12(11)16(18)19/h5-6,10H,4H2,1-3H3,(H,15,17)
InChIKeyOYTCUPXKRBTWAM-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.70
Rot. Bonds4

About 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide

2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide (PubChem CID 107856921) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide.

Molecular Properties

Compound Name2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
PubChem CID107856921
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
SMILESCCC(C#N)C(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H15N3O3/c1-4-10(7-14)13(17)15-11-5-8(2)9(3)6-12(11)16(18)19/h5-6,10H,4H2,1-3H3,(H,15,17)
InChIKeyOYTCUPXKRBTWAM-UHFFFAOYSA-N
XLogP2.70
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.70
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-(2-methyl-5-nitrophenyl)butanamide
CID 114009708
1-(4,5-dimethyl-2-nitrophenyl)-3-methylurea
CID 115579896
N-(4,5-dimethyl-2-nitrophenyl)-2-methyl-3-(methylamino)propanamide
CID 79202126
N-(cyanomethyl)-N'-(4,5-dimethyl-2-nitrophenyl)oxamide
CID 107856913
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)hexanamide
CID 107145335
1-(4,5-dimethyl-2-nitrophenyl)-3-propylurea
CID 113218271
2-(butan-2-ylamino)-N-(4,5-dimethyl-2-nitrophenyl)acetamide
CID 60647006
(2S)-2-amino-N-(4,5-dimethyl-2-nitrophenyl)-4-methylpentanamide
CID 62099461
N-(4-chloro-2-methylphenyl)-2-cyanobutanamide
CID 55207021
2-cyano-N-(2-methyl-3-nitrophenyl)pentanamide
CID 107810831
2-(4,5-dimethyl-2-nitroanilino)butanoic acid
CID 113292604
N-(4,5-dimethyl-2-nitrophenyl)-2-(propan-2-ylamino)acetamide
CID 60641044

Frequently Asked Questions

What is the IUPAC name of 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide?
The IUPAC name of 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide (CID 107856921) is 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide.
What is the SMILES notation for 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide?
The canonical SMILES for 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide is CCC(C#N)C(=O)Nc1cc(C)c(C)cc1[N+](=O)[O-].
What is the InChIKey of 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide?
The InChIKey is OYTCUPXKRBTWAM-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c1-4-10(7-14)13(17)15-11-5-8(2)9(3)6-12(11)16(18)19/h5-6,10H,4H2,1-3H3,(H,15,17).
What are the key properties of 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide?
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide has a molecular weight of 261.28 g/mol, XLogP of 2.70, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide is sourced from PubChem (CID 107856921), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).