3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile

C13H14N2O3 — CID 61311443

IUPAC3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
SMILESCc1ccc(C(=O)C(C#N)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-8(2)11(7-14)13(16)10-5-4-9(3)12(6-10)15(17)18/h4-6,8,11H,1-3H3
InChIKeyRQGMOEQQAPVWPO-UHFFFAOYSA-N
MW246.27 g/mol
LogP2.88
Rot. Bonds4

About 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile

3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile (PubChem CID 61311443) has the molecular formula C13H14N2O3 and a molecular weight of 246.27 g/mol. Its IUPAC name is 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile.

Molecular Properties

Compound Name3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
PubChem CID61311443
Molecular FormulaC13H14N2O3
Molecular Weight246.27 g/mol
Exact Mass246.10
IUPAC Name3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile
SMILESCc1ccc(C(=O)C(C#N)C(C)C)cc1[N+](=O)[O-]
InChIInChI=1S/C13H14N2O3/c1-8(2)11(7-14)13(16)10-5-4-9(3)12(6-10)15(17)18/h4-6,8,11H,1-3H3
InChIKeyRQGMOEQQAPVWPO-UHFFFAOYSA-N
XLogP2.88
TPSA84.00 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500246.27
LogP ≤ 52.88
H-Bond Donors ≤ 50
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

bis(4-methyl-3-nitrophenyl)methanone
CID 2259929
ethane;4-methyl-3-nitrobenzamide
CID 143806264
4-(4-methyl-3-nitrophenyl)-4-oxo-3-(propan-2-ylamino)butanoic acid
CID 82349524
4-methyl-N-(2-methylpropylideneamino)-3-nitrobenzamide
CID 5112542
1-(4-methyl-3-nitrophenyl)propan-1-one
CID 23244249
N-(1-hydroxy-3-methylbutan-2-yl)-4-methyl-3-nitrobenzamide
CID 79252457
4-methyl-N-[2-methyl-3-(methylamino)propyl]-3-nitrobenzamide
CID 81486705
N-(2-cyanophenyl)-4-methyl-3-nitrobenzamide
CID 24710737
N-(1-bromopropan-2-yl)-4-methyl-3-nitrobenzamide
CID 114310486
[(2S)-1-amino-1-oxopropan-2-yl] 4-methyl-3-nitrobenzoate
CID 2628577
1-(4-methyl-3-nitrophenyl)butane-1,3-dione
CID 43114764
N-(3-hydroxy-4,4-dimethylpentyl)-4-methyl-3-nitrobenzamide
CID 90523386

Frequently Asked Questions

What is the IUPAC name of 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile?
The IUPAC name of 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile (CID 61311443) is 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile.
What is the SMILES notation for 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile?
The canonical SMILES for 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile is Cc1ccc(C(=O)C(C#N)C(C)C)cc1[N+](=O)[O-].
What is the InChIKey of 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile?
The InChIKey is RQGMOEQQAPVWPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O3/c1-8(2)11(7-14)13(16)10-5-4-9(3)12(6-10)15(17)18/h4-6,8,11H,1-3H3.
What are the key properties of 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile?
3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile has a molecular weight of 246.27 g/mol, XLogP of 2.88, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-2-(4-methyl-3-nitrobenzoyl)butanenitrile is sourced from PubChem (CID 61311443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).