2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile

C13H16N2O2 — CID 65376611

IUPAC2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
SMILESCCC(C)(C#N)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O2/c1-4-13(3,9-14)8-11-6-5-7-12(10(11)2)15(16)17/h5-7H,4,8H2,1-3H3
InChIKeyBBBXTKMVHDNJPR-UHFFFAOYSA-N
MW232.28 g/mol
LogP3.39
Rot. Bonds4

About 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile

2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile (PubChem CID 65376611) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile.

Molecular Properties

Compound Name2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
PubChem CID65376611
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile
SMILESCCC(C)(C#N)Cc1cccc([N+](=O)[O-])c1C
InChIInChI=1S/C13H16N2O2/c1-4-13(3,9-14)8-11-6-5-7-12(10(11)2)15(16)17/h5-7H,4,8H2,1-3H3
InChIKeyBBBXTKMVHDNJPR-UHFFFAOYSA-N
XLogP3.39
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 53.39
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 62740425
N-methyl-1-(2-methyl-3-nitrophenyl)methanamine
CID 43508926
2,3-dimethyl-2-[(2-methyl-3-nitrophenyl)methyl]butanoic acid
CID 83149549
4-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43509010
(2-methyl-3-nitrophenyl)methanesulfonyl fluoride
CID 165461369
N-[(2-methyl-3-nitrophenyl)methyl]ethanamine
CID 22170308
N-[2-(2-methyl-3-nitrophenyl)ethoxy]methanimine
CID 141443680
2-[(2-bromo-3-nitrophenyl)methyl]-2-methyl-3-oxobutanenitrile
CID 114048937
ethyl 2-cyano-2-[(2-nitrophenyl)methyl]butanoate
CID 24834676
3-[(2-methyl-3-nitrophenyl)methylamino]benzonitrile
CID 43508998
3,5-dimethyl-N-[(2-methyl-3-nitrophenyl)methyl]aniline
CID 43509012
1-(isothiocyanatomethyl)-2-methyl-3-nitrobenzene
CID 103110809

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile?
The IUPAC name of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile (CID 65376611) is 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile.
What is the SMILES notation for 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile?
The canonical SMILES for 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile is CCC(C)(C#N)Cc1cccc([N+](=O)[O-])c1C.
What is the InChIKey of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile?
The InChIKey is BBBXTKMVHDNJPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-4-13(3,9-14)8-11-6-5-7-12(10(11)2)15(16)17/h5-7H,4,8H2,1-3H3.
What are the key properties of 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile?
2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile has a molecular weight of 232.28 g/mol, XLogP of 3.39, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-[(2-methyl-3-nitrophenyl)methyl]butanenitrile is sourced from PubChem (CID 65376611), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).