2-(5-methyl-2-nitrobenzoyl)butanenitrile

C12H12N2O3 — CID 65460423

IUPAC2-(5-methyl-2-nitrobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3/c1-3-9(7-13)12(15)10-6-8(2)4-5-11(10)14(16)17/h4-6,9H,3H2,1-2H3
InChIKeyKEDYLHYGGUTKES-UHFFFAOYSA-N
MW232.24 g/mol
LogP2.64
Rot. Bonds4

About 2-(5-methyl-2-nitrobenzoyl)butanenitrile

2-(5-methyl-2-nitrobenzoyl)butanenitrile (PubChem CID 65460423) has the molecular formula C12H12N2O3 and a molecular weight of 232.24 g/mol. Its IUPAC name is 2-(5-methyl-2-nitrobenzoyl)butanenitrile.

Molecular Properties

Compound Name2-(5-methyl-2-nitrobenzoyl)butanenitrile
PubChem CID65460423
Molecular FormulaC12H12N2O3
Molecular Weight232.24 g/mol
Exact Mass232.08
IUPAC Name2-(5-methyl-2-nitrobenzoyl)butanenitrile
SMILESCCC(C#N)C(=O)c1cc(C)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H12N2O3/c1-3-9(7-13)12(15)10-6-8(2)4-5-11(10)14(16)17/h4-6,9H,3H2,1-2H3
InChIKeyKEDYLHYGGUTKES-UHFFFAOYSA-N
XLogP2.64
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.24
LogP ≤ 52.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(2-methoxy-5-methylbenzoyl)butanenitrile
CID 62503537
N-(1-cyanoethyl)-N,5-dimethyl-2-nitrobenzamide
CID 65462825
2-(2-methoxy-4-nitrobenzoyl)butanenitrile
CID 104783458
3-(5-methyl-2-nitrophenyl)-3-oxo-2-pyridin-3-ylpropanenitrile
CID 80521399
5-methyl-N-(2-methylbutyl)-2-nitrobenzamide
CID 117062719
N-(1-cyanopropyl)-5-fluoro-2-nitrobenzamide
CID 61119679
2-(3-methylbenzoyl)butanenitrile
CID 15416392
3-methyl-2-[(5-methyl-2-nitrobenzoyl)amino]pentanoic acid
CID 65461208
1-(5-methyl-2-nitrophenyl)-2-(4-methylphenyl)ethanone
CID 65462224
3-[ethyl-(5-methyl-2-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 65461817
N-(2-chloro-3-ethylpentyl)-5-methyl-2-nitrobenzamide
CID 106287129
2-cyano-N-(4,5-dimethyl-2-nitrophenyl)butanamide
CID 107856921

Frequently Asked Questions

What is the IUPAC name of 2-(5-methyl-2-nitrobenzoyl)butanenitrile?
The IUPAC name of 2-(5-methyl-2-nitrobenzoyl)butanenitrile (CID 65460423) is 2-(5-methyl-2-nitrobenzoyl)butanenitrile.
What is the SMILES notation for 2-(5-methyl-2-nitrobenzoyl)butanenitrile?
The canonical SMILES for 2-(5-methyl-2-nitrobenzoyl)butanenitrile is CCC(C#N)C(=O)c1cc(C)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(5-methyl-2-nitrobenzoyl)butanenitrile?
The InChIKey is KEDYLHYGGUTKES-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O3/c1-3-9(7-13)12(15)10-6-8(2)4-5-11(10)14(16)17/h4-6,9H,3H2,1-2H3.
What are the key properties of 2-(5-methyl-2-nitrobenzoyl)butanenitrile?
2-(5-methyl-2-nitrobenzoyl)butanenitrile has a molecular weight of 232.24 g/mol, XLogP of 2.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-methyl-2-nitrobenzoyl)butanenitrile is sourced from PubChem (CID 65460423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).