(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C16H12N2O3 — CID 735105

IUPAC(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3/b14-10+
InChIKeyFJBBWHCHJAMHGD-GXDHUFHOSA-N
MW280.28 g/mol
LogP3.67
Rot. Bonds4

About (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 735105) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID735105
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1
InChIInChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3/b14-10+
InChIKeyFJBBWHCHJAMHGD-GXDHUFHOSA-N
XLogP3.67
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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'}, {'alert_name': 'stilbene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 735105) is (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2ccc([N+](=O)[O-])cc2)cc1.
What is the InChIKey of (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is FJBBWHCHJAMHGD-GXDHUFHOSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-21-16-8-2-12(3-9-16)10-14(11-17)13-4-6-15(7-5-13)18(19)20/h2-10H,1H3/b14-10+.
What are the key properties of (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 280.28 g/mol, XLogP of 3.67, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 735105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).