3-[(E)-2-nitroethenyl]benzonitrile

C9H6N2O2 — CID 14929112

IUPAC3-[(E)-2-nitroethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C9H6N2O2/c10-7-9-3-1-2-8(6-9)4-5-11(12)13/h1-6H/b5-4+
InChIKeyCDJHTQWXSZMZNZ-SNAWJCMRSA-N
MW174.16 g/mol
LogP1.81
Rot. Bonds2

About 3-[(E)-2-nitroethenyl]benzonitrile

3-[(E)-2-nitroethenyl]benzonitrile (PubChem CID 14929112) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is 3-[(E)-2-nitroethenyl]benzonitrile.

Molecular Properties

Compound Name3-[(E)-2-nitroethenyl]benzonitrile
PubChem CID14929112
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name3-[(E)-2-nitroethenyl]benzonitrile
SMILESN#Cc1cccc(/C=C/[N+](=O)[O-])c1
InChIInChI=1S/C9H6N2O2/c10-7-9-3-1-2-8(6-9)4-5-11(12)13/h1-6H/b5-4+
InChIKeyCDJHTQWXSZMZNZ-SNAWJCMRSA-N
XLogP1.81
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500174.16
LogP ≤ 51.81
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 3-[(E)-2-nitroethenyl]benzonitrile?
The IUPAC name of 3-[(E)-2-nitroethenyl]benzonitrile (CID 14929112) is 3-[(E)-2-nitroethenyl]benzonitrile.
What is the SMILES notation for 3-[(E)-2-nitroethenyl]benzonitrile?
The canonical SMILES for 3-[(E)-2-nitroethenyl]benzonitrile is N#Cc1cccc(/C=C/[N+](=O)[O-])c1.
What is the InChIKey of 3-[(E)-2-nitroethenyl]benzonitrile?
The InChIKey is CDJHTQWXSZMZNZ-SNAWJCMRSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-7-9-3-1-2-8(6-9)4-5-11(12)13/h1-6H/b5-4+.
What are the key properties of 3-[(E)-2-nitroethenyl]benzonitrile?
3-[(E)-2-nitroethenyl]benzonitrile has a molecular weight of 174.16 g/mol, XLogP of 1.81, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(E)-2-nitroethenyl]benzonitrile is sourced from PubChem (CID 14929112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).