(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C15H8Cl2N2O3 — CID 22302559

IUPAC(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H8Cl2N2O3/c16-12-6-10(15(20)14(17)7-12)5-11(8-18)9-1-3-13(4-2-9)19(21)22/h1-7,20H/b11-5-
InChIKeyYCFHAVGFBAGKBL-WZUFQYTHSA-N
MW335.15 g/mol
LogP4.67
Rot. Bonds3

About (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 22302559) has the molecular formula C15H8Cl2N2O3 and a molecular weight of 335.15 g/mol. Its IUPAC name is (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID22302559
Molecular FormulaC15H8Cl2N2O3
Molecular Weight335.15 g/mol
Exact Mass333.99
IUPAC Name(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H8Cl2N2O3/c16-12-6-10(15(20)14(17)7-12)5-11(8-18)9-1-3-13(4-2-9)19(21)22/h1-7,20H/b11-5-
InChIKeyYCFHAVGFBAGKBL-WZUFQYTHSA-N
XLogP4.67
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500335.15
LogP ≤ 54.67
H-Bond Donors ≤ 51
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-[(E)-1-cyano-2-(3,5-dichloro-2-hydroxyphenyl)ethenyl]-N-hydroxybenzeneamine oxide
CID 20833597
(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 126349843
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1365157
(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126097214
(Z)-3-[3,5-dichloro-2-(2,4-dinitrophenoxy)phenyl]-2-phenylprop-2-enenitrile
CID 126091848
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(Z)-3-(5-chlorothiophen-2-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977770
3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4516861
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
3-[1-[(2,4-dichlorophenyl)methyl]indol-3-yl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 3304288
(Z)-3-(4-hydroxy-2-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 25027688

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 22302559) is (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C/c1cc(Cl)cc(Cl)c1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is YCFHAVGFBAGKBL-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H8Cl2N2O3/c16-12-6-10(15(20)14(17)7-12)5-11(8-18)9-1-3-13(4-2-9)19(21)22/h1-7,20H/b11-5-.
What are the key properties of (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 335.15 g/mol, XLogP of 4.67, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 22302559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).