(E)-2-nitro-3-phenylprop-2-enenitrile

C9H6N2O2 — CID 6518503

IUPAC(E)-2-nitro-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H6N2O2/c10-7-9(11(12)13)6-8-4-2-1-3-5-8/h1-6H/b9-6+
InChIKeyLUBZISVMDWFFEL-RMKNXTFCSA-N
MW174.16 g/mol
LogP1.83
Rot. Bonds2

About (E)-2-nitro-3-phenylprop-2-enenitrile

(E)-2-nitro-3-phenylprop-2-enenitrile (PubChem CID 6518503) has the molecular formula C9H6N2O2 and a molecular weight of 174.16 g/mol. Its IUPAC name is (E)-2-nitro-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-nitro-3-phenylprop-2-enenitrile
PubChem CID6518503
Molecular FormulaC9H6N2O2
Molecular Weight174.16 g/mol
Exact Mass174.04
IUPAC Name(E)-2-nitro-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C9H6N2O2/c10-7-9(11(12)13)6-8-4-2-1-3-5-8/h1-6H/b9-6+
InChIKeyLUBZISVMDWFFEL-RMKNXTFCSA-N
XLogP1.83
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 ≤ 51.83
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)-2-nitro-3-phenylprop-2-enenitrile?
The IUPAC name of (E)-2-nitro-3-phenylprop-2-enenitrile (CID 6518503) is (E)-2-nitro-3-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-2-nitro-3-phenylprop-2-enenitrile?
The canonical SMILES for (E)-2-nitro-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)[N+](=O)[O-].
What is the InChIKey of (E)-2-nitro-3-phenylprop-2-enenitrile?
The InChIKey is LUBZISVMDWFFEL-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H6N2O2/c10-7-9(11(12)13)6-8-4-2-1-3-5-8/h1-6H/b9-6+.
What are the key properties of (E)-2-nitro-3-phenylprop-2-enenitrile?
(E)-2-nitro-3-phenylprop-2-enenitrile has a molecular weight of 174.16 g/mol, XLogP of 1.83, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-nitro-3-phenylprop-2-enenitrile is sourced from PubChem (CID 6518503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).