2-methyl-3-nitro-2-phenylpropanenitrile

C10H10N2O2 — CID 135012047

IUPAC2-methyl-3-nitro-2-phenylpropanenitrile
SMILESCC(C#N)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H10N2O2/c1-10(7-11,8-12(13)14)9-5-3-2-4-6-9/h2-6H,8H2,1H3
InChIKeyKSVWPPUSFIRSTL-UHFFFAOYSA-N
MW190.20 g/mol
LogP1.74
Rot. Bonds3

About 2-methyl-3-nitro-2-phenylpropanenitrile

2-methyl-3-nitro-2-phenylpropanenitrile (PubChem CID 135012047) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 2-methyl-3-nitro-2-phenylpropanenitrile.

Molecular Properties

Compound Name2-methyl-3-nitro-2-phenylpropanenitrile
PubChem CID135012047
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name2-methyl-3-nitro-2-phenylpropanenitrile
SMILESCC(C#N)(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C10H10N2O2/c1-10(7-11,8-12(13)14)9-5-3-2-4-6-9/h2-6H,8H2,1H3
InChIKeyKSVWPPUSFIRSTL-UHFFFAOYSA-N
XLogP1.74
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 51.74
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 2-methyl-3-nitro-2-phenylpropanenitrile?
The IUPAC name of 2-methyl-3-nitro-2-phenylpropanenitrile (CID 135012047) is 2-methyl-3-nitro-2-phenylpropanenitrile.
What is the SMILES notation for 2-methyl-3-nitro-2-phenylpropanenitrile?
The canonical SMILES for 2-methyl-3-nitro-2-phenylpropanenitrile is CC(C#N)(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-methyl-3-nitro-2-phenylpropanenitrile?
The InChIKey is KSVWPPUSFIRSTL-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-10(7-11,8-12(13)14)9-5-3-2-4-6-9/h2-6H,8H2,1H3.
What are the key properties of 2-methyl-3-nitro-2-phenylpropanenitrile?
2-methyl-3-nitro-2-phenylpropanenitrile has a molecular weight of 190.20 g/mol, XLogP of 1.74, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-nitro-2-phenylpropanenitrile is sourced from PubChem (CID 135012047), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).