(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile

C16H11ClN2O3 — CID 912022

IUPAC(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN2O3/c1-22-16-7-2-11(9-15(16)19(20)21)8-13(10-18)12-3-5-14(17)6-4-12/h2-9H,1H3/b13-8+
InChIKeyQGDCTWXKVWDYDX-MDWZMJQESA-N
MW314.73 g/mol
LogP4.32
Rot. Bonds4

About (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile

(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile (PubChem CID 912022) has the molecular formula C16H11ClN2O3 and a molecular weight of 314.73 g/mol. Its IUPAC name is (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
PubChem CID912022
Molecular FormulaC16H11ClN2O3
Molecular Weight314.73 g/mol
Exact Mass314.05
IUPAC Name(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1[N+](=O)[O-]
InChIInChI=1S/C16H11ClN2O3/c1-22-16-7-2-11(9-15(16)19(20)21)8-13(10-18)12-3-5-14(17)6-4-12/h2-9H,1H3/b13-8+
InChIKeyQGDCTWXKVWDYDX-MDWZMJQESA-N
XLogP4.32
TPSA76.16 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500314.73
LogP ≤ 54.32
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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Related Compounds

4-[1-cyano-2-(4-methoxy-3-nitrophenyl)ethenyl]benzoic acid
CID 2980202
3-(4-methoxy-3-nitrophenyl)-2-(3,4,5-trimethoxyphenyl)prop-2-enenitrile
CID 54533249
4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-nitrophenolate
CID 7275697
3-(4-methoxy-3-nitrophenyl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 3914580
(E)-3-(3,4-dimethoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695712
(E)-3-(3-iodo-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126214234
3-(3-methoxy-4-propan-2-yloxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 3543132
[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenyl] 3,5-dimethoxybenzoate
CID 39114575
3-[4-(difluoromethoxy)-3-methoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4806151
[4-[(E)-2-cyano-2-phenylethenyl]-2-methoxyphenyl] 4-chlorobenzoate
CID 39114305
(2S)-2-[4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-methoxyphenoxy]propanoic acid
CID 126026939
(E)-3-(2,4-dimethoxy-5-nitrophenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 126216435

Frequently Asked Questions

What is the IUPAC name of (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile (CID 912022) is (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2ccc(Cl)cc2)cc1[N+](=O)[O-].
What is the InChIKey of (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
The InChIKey is QGDCTWXKVWDYDX-MDWZMJQESA-N. The full InChI is InChI=1S/C16H11ClN2O3/c1-22-16-7-2-11(9-15(16)19(20)21)8-13(10-18)12-3-5-14(17)6-4-12/h2-9H,1H3/b13-8+.
What are the key properties of (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile?
(Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile has a molecular weight of 314.73 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(4-chlorophenyl)-3-(4-methoxy-3-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 912022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).