4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile

C11H10N4O6 — CID 14788341

IUPAC4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile
SMILESCC(C)(c1ccc(C#N)cc1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H10N4O6/c1-10(2,9-5-3-8(7-12)4-6-9)11(13(16)17,14(18)19)15(20)21/h3-6H,1-2H3
InChIKeyBYHLJDVIWVEVCV-UHFFFAOYSA-N
MW294.22 g/mol
LogP1.32
Rot. Bonds5

About 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile

4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile (PubChem CID 14788341) has the molecular formula C11H10N4O6 and a molecular weight of 294.22 g/mol. Its IUPAC name is 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile
PubChem CID14788341
Molecular FormulaC11H10N4O6
Molecular Weight294.22 g/mol
Exact Mass294.06
IUPAC Name4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile
SMILESCC(C)(c1ccc(C#N)cc1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C11H10N4O6/c1-10(2,9-5-3-8(7-12)4-6-9)11(13(16)17,14(18)19)15(20)21/h3-6H,1-2H3
InChIKeyBYHLJDVIWVEVCV-UHFFFAOYSA-N
XLogP1.32
TPSA153.21 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.22
LogP ≤ 51.32
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile 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

1-(1,1-Dinitroethyl)-4-methylbenzene
CID 145951653
2-(2-Nitro-1-phenylethyl)propanedinitrile
CID 11183504
4-(1,1-Dimethyl-2-nitroethyl)benzonitrile
CID 4255416
Benzenecarbonitrile, 3-(2,2-dinitroethyl)-
CID 171384786
2-(2-Nitro-1-phenylethyl)octanenitrile
CID 10039020
4-Nitro-3-phenyl-2-propan-2-ylbutanenitrile
CID 10243030
6-Nitro-5-phenylhexanenitrile
CID 11367958
3,3-Dinitro-2,2-diphenylpropanenitrile
CID 101034284
4-Nitro-3,3-diphenylbutanenitrile
CID 134985025
2-Methyl-3-nitro-2-phenylpropanenitrile
CID 135012047
(2-Methyl-1,1-dinitropropan-2-yl)benzene
CID 88701735
Benzonitrile, 4-(1-methyl-1-nitroethyl)-
CID 10103986

Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile?
The IUPAC name of 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile (CID 14788341) is 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile is CC(C)(c1ccc(C#N)cc1)C([N+](=O)[O-])([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile?
The InChIKey is BYHLJDVIWVEVCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N4O6/c1-10(2,9-5-3-8(7-12)4-6-9)11(13(16)17,14(18)19)15(20)21/h3-6H,1-2H3.
What are the key properties of 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile?
4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile has a molecular weight of 294.22 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1,1,1-trinitropropan-2-yl)benzonitrile is sourced from PubChem (CID 14788341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).