(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile

C15H8BrClN2O3 — CID 126349843

IUPAC(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8BrClN2O3/c16-14-7-13(19(21)22)6-10(15(14)20)5-11(8-18)9-1-3-12(17)4-2-9/h1-7,20H/b11-5-
InChIKeyHZJSEKWWPQGHLG-WZUFQYTHSA-N
MW379.60 g/mol
LogP4.78
Rot. Bonds3

About (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile

(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 126349843) has the molecular formula C15H8BrClN2O3 and a molecular weight of 379.60 g/mol. Its IUPAC name is (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile
PubChem CID126349843
Molecular FormulaC15H8BrClN2O3
Molecular Weight379.60 g/mol
Exact Mass377.94
IUPAC Name(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile
SMILESN#C/C(=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc(Cl)cc1
InChIInChI=1S/C15H8BrClN2O3/c16-14-7-13(19(21)22)6-10(15(14)20)5-11(8-18)9-1-3-12(17)4-2-9/h1-7,20H/b11-5-
InChIKeyHZJSEKWWPQGHLG-WZUFQYTHSA-N
XLogP4.78
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.60
LogP ≤ 54.78
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

(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1365157
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(Z)-3-[5-chloro-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126097214
2-[4-chloro-2-[(Z)-2-cyano-2-(4-nitrophenyl)ethenyl]phenoxy]acetic acid
CID 126047103
2-bromo-4-nitro-6-[(4-nitrophenyl)iminomethyl]phenol
CID 137076581
3-[5-chloro-2-[2-(4-methylphenoxy)ethoxy]phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 4516861
4-[(E)-2-(4-chlorophenyl)-2-cyanoethenyl]-2-nitrophenolate
CID 7275697
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4645518
(E)-3-(3-bromo-5-chloro-4-methoxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 1291788
4-[(E)-1-cyano-2-(2-methoxy-5-nitrophenyl)ethenyl]benzoate
CID 7366998
2-bromo-6-[(E)-[(2,4-dichlorophenyl)hydrazinylidene]methyl]-4-nitrophenol
CID 135615412
3-[3-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]-2-(4-chlorophenyl)prop-2-enenitrile
CID 23734121

Frequently Asked Questions

What is the IUPAC name of (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile (CID 126349843) is (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile is N#C/C(=C/c1cc([N+](=O)[O-])cc(Br)c1O)c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is HZJSEKWWPQGHLG-WZUFQYTHSA-N. The full InChI is InChI=1S/C15H8BrClN2O3/c16-14-7-13(19(21)22)6-10(15(14)20)5-11(8-18)9-1-3-12(17)4-2-9/h1-7,20H/b11-5-.
What are the key properties of (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile?
(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 379.60 g/mol, XLogP of 4.78, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 126349843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).