(E)-3-(3-nitrophenyl)prop-2-enenitrile

C9H6N2O2 — CID 5383038

IUPAC(E)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H6N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H/b4-2+
InChIKeyYZJNQXWSVRISBC-DUXPYHPUSA-N
MW174.16 g/mol
LogP2.13
Rot. Bonds2

About (E)-3-(3-nitrophenyl)prop-2-enenitrile

(E)-3-(3-nitrophenyl)prop-2-enenitrile (PubChem CID 5383038) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is (E)-3-(3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-nitrophenyl)prop-2-enenitrile
PubChem CID5383038
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name(E)-3-(3-nitrophenyl)prop-2-enenitrile
SMILESN#C/C=C/c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H6N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H/b4-2+
InChIKeyYZJNQXWSVRISBC-DUXPYHPUSA-N
XLogP2.13
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 ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'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 (E)-3-(3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-nitrophenyl)prop-2-enenitrile (CID 5383038) is (E)-3-(3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-nitrophenyl)prop-2-enenitrile is N#C/C=C/c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (E)-3-(3-nitrophenyl)prop-2-enenitrile?
The InChIKey is YZJNQXWSVRISBC-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-6-2-4-8-3-1-5-9(7-8)11(12)13/h1-5,7H/b4-2+.
What are the key properties of (E)-3-(3-nitrophenyl)prop-2-enenitrile?
(E)-3-(3-nitrophenyl)prop-2-enenitrile has a molecular weight of 174.16 g/mol, XLogP of 2.13, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 5383038), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).