4-nitro-3-phenyl-2-propan-2-ylbutanenitrile

C13H16N2O2 — CID 10243030

IUPAC4-nitro-3-phenyl-2-propan-2-ylbutanenitrile
SMILESCC(C)C(C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10(2)12(8-14)13(9-15(16)17)11-6-4-3-5-7-11/h3-7,10,12-13H,9H2,1-2H3
InChIKeyIHOLDYZCBUUOJJ-UHFFFAOYSA-N
MW232.28 g/mol
LogP2.84
Rot. Bonds5

About 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile

4-nitro-3-phenyl-2-propan-2-ylbutanenitrile (PubChem CID 10243030) has the molecular formula C13H16N2O2 and a molecular weight of 232.28 g/mol. Its IUPAC name is 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile.

Molecular Properties

Compound Name4-nitro-3-phenyl-2-propan-2-ylbutanenitrile
PubChem CID10243030
Molecular FormulaC13H16N2O2
Molecular Weight232.28 g/mol
Exact Mass232.12
IUPAC Name4-nitro-3-phenyl-2-propan-2-ylbutanenitrile
SMILESCC(C)C(C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C13H16N2O2/c1-10(2)12(8-14)13(9-15(16)17)11-6-4-3-5-7-11/h3-7,10,12-13H,9H2,1-2H3
InChIKeyIHOLDYZCBUUOJJ-UHFFFAOYSA-N
XLogP2.84
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.28
LogP ≤ 52.84
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-nitro-3-phenyl-2-propan-2-ylbutanenitrile?
The IUPAC name of 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile (CID 10243030) is 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile.
What is the SMILES notation for 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile?
The canonical SMILES for 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile is CC(C)C(C#N)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile?
The InChIKey is IHOLDYZCBUUOJJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H16N2O2/c1-10(2)12(8-14)13(9-15(16)17)11-6-4-3-5-7-11/h3-7,10,12-13H,9H2,1-2H3.
What are the key properties of 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile?
4-nitro-3-phenyl-2-propan-2-ylbutanenitrile has a molecular weight of 232.28 g/mol, XLogP of 2.84, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3-phenyl-2-propan-2-ylbutanenitrile is sourced from PubChem (CID 10243030), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).