4-nitro-3,3-diphenylbutanenitrile

C16H14N2O2 — CID 134985025

IUPAC4-nitro-3,3-diphenylbutanenitrile
SMILESN#CCC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N2O2/c17-12-11-16(13-18(19)20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11,13H2
InChIKeyMMJRENFSBVLISC-UHFFFAOYSA-N
MW266.30 g/mol
LogP3.16
Rot. Bonds5

About 4-nitro-3,3-diphenylbutanenitrile

4-nitro-3,3-diphenylbutanenitrile (PubChem CID 134985025) has the molecular formula C16H14N2O2 and a molecular weight of 266.30 g/mol. Its IUPAC name is 4-nitro-3,3-diphenylbutanenitrile.

Molecular Properties

Compound Name4-nitro-3,3-diphenylbutanenitrile
PubChem CID134985025
Molecular FormulaC16H14N2O2
Molecular Weight266.30 g/mol
Exact Mass266.11
IUPAC Name4-nitro-3,3-diphenylbutanenitrile
SMILESN#CCC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1
InChIInChI=1S/C16H14N2O2/c17-12-11-16(13-18(19)20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11,13H2
InChIKeyMMJRENFSBVLISC-UHFFFAOYSA-N
XLogP3.16
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 53.16
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-3,3-diphenylbutanenitrile?
The IUPAC name of 4-nitro-3,3-diphenylbutanenitrile (CID 134985025) is 4-nitro-3,3-diphenylbutanenitrile.
What is the SMILES notation for 4-nitro-3,3-diphenylbutanenitrile?
The canonical SMILES for 4-nitro-3,3-diphenylbutanenitrile is N#CCC(C[N+](=O)[O-])(c1ccccc1)c1ccccc1.
What is the InChIKey of 4-nitro-3,3-diphenylbutanenitrile?
The InChIKey is MMJRENFSBVLISC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14N2O2/c17-12-11-16(13-18(19)20,14-7-3-1-4-8-14)15-9-5-2-6-10-15/h1-10H,11,13H2.
What are the key properties of 4-nitro-3,3-diphenylbutanenitrile?
4-nitro-3,3-diphenylbutanenitrile has a molecular weight of 266.30 g/mol, XLogP of 3.16, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-nitro-3,3-diphenylbutanenitrile is sourced from PubChem (CID 134985025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).