4-(2-methyl-1-nitropropan-2-yl)benzonitrile

C11H12N2O2 — CID 4255416

IUPAC4-(2-methyl-1-nitropropan-2-yl)benzonitrile
SMILESCC(C)(C[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-11(2,8-13(14)15)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
InChIKeyFNECVBKHCBVTJM-UHFFFAOYSA-N
MW204.23 g/mol
LogP2.11
Rot. Bonds3

About 4-(2-methyl-1-nitropropan-2-yl)benzonitrile

4-(2-methyl-1-nitropropan-2-yl)benzonitrile (PubChem CID 4255416) has the molecular formula C11H12N2O2 and a molecular weight of 204.23 g/mol. Its IUPAC name is 4-(2-methyl-1-nitropropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-methyl-1-nitropropan-2-yl)benzonitrile
PubChem CID4255416
Molecular FormulaC11H12N2O2
Molecular Weight204.23 g/mol
Exact Mass204.09
IUPAC Name4-(2-methyl-1-nitropropan-2-yl)benzonitrile
SMILESCC(C)(C[N+](=O)[O-])c1ccc(C#N)cc1
InChIInChI=1S/C11H12N2O2/c1-11(2,8-13(14)15)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3
InChIKeyFNECVBKHCBVTJM-UHFFFAOYSA-N
XLogP2.11
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.23
LogP ≤ 52.11
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-methyl-1-nitropropan-2-yl)benzonitrile?
The IUPAC name of 4-(2-methyl-1-nitropropan-2-yl)benzonitrile (CID 4255416) is 4-(2-methyl-1-nitropropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-methyl-1-nitropropan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-methyl-1-nitropropan-2-yl)benzonitrile is CC(C)(C[N+](=O)[O-])c1ccc(C#N)cc1.
What is the InChIKey of 4-(2-methyl-1-nitropropan-2-yl)benzonitrile?
The InChIKey is FNECVBKHCBVTJM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O2/c1-11(2,8-13(14)15)10-5-3-9(7-12)4-6-10/h3-6H,8H2,1-2H3.
What are the key properties of 4-(2-methyl-1-nitropropan-2-yl)benzonitrile?
4-(2-methyl-1-nitropropan-2-yl)benzonitrile has a molecular weight of 204.23 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-methyl-1-nitropropan-2-yl)benzonitrile is sourced from PubChem (CID 4255416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).