(Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile

C10H8N2O2 — CID 166626005

IUPAC(Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C10H8N2O2/c11-7-10(8-12(13)14)6-9-4-2-1-3-5-9/h1-6H,8H2/b10-6+
InChIKeySTUIFIOHAXHOTD-UXBLZVDNSA-N
MW188.19 g/mol
LogP1.87
Rot. Bonds3

About (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile

(Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile (PubChem CID 166626005) has the molecular formula C10H8N2O2 and a molecular weight of 188.19 g/mol. Its IUPAC name is (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile
PubChem CID166626005
Molecular FormulaC10H8N2O2
Molecular Weight188.19 g/mol
Exact Mass188.06
IUPAC Name(Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile
SMILESN#C/C(=C\c1ccccc1)C[N+](=O)[O-]
InChIInChI=1S/C10H8N2O2/c11-7-10(8-12(13)14)6-9-4-2-1-3-5-9/h1-6H,8H2/b10-6+
InChIKeySTUIFIOHAXHOTD-UXBLZVDNSA-N
XLogP1.87
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500188.19
LogP ≤ 51.87
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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Related Compounds

Beta-Nitrostyrene
CID 7626
beta-nitrostyrene, (E)-
CID 5284459
trans-4-(2-Nitroethenyl)benzonitrile
CID 819894
1-Nitro-2-phenylethane
CID 80208
[(Z)-2-nitroethenyl]benzene
CID 5462567
3-(2-Nitrovinyl)benzonitrile
CID 14929112
Benzene, dinitroethyl-
CID 213516
4-[(1E)-2-nitroprop-1-en-1-yl]benzonitrile
CID 5702401
Cinnamonitrile, alpha-nitro-
CID 6434241
[(1e)-1-Nitroprop-1-En-2-Yl]benzene
CID 10953851
[(E)-2,3-dinitroprop-1-enyl]benzene
CID 166629651
1-(4-Cyanophenyl)-2-nitroethene
CID 819893

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile?
The IUPAC name of (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile (CID 166626005) is (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile.
What is the SMILES notation for (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile?
The canonical SMILES for (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile is N#C/C(=C\c1ccccc1)C[N+](=O)[O-].
What is the InChIKey of (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile?
The InChIKey is STUIFIOHAXHOTD-UXBLZVDNSA-N. The full InChI is InChI=1S/C10H8N2O2/c11-7-10(8-12(13)14)6-9-4-2-1-3-5-9/h1-6H,8H2/b10-6+.
What are the key properties of (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile?
(Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile has a molecular weight of 188.19 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(nitromethyl)-3-phenylprop-2-enenitrile is sourced from PubChem (CID 166626005), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).