(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

C15H8Br2N2O3 — CID 1365157

IUPAC(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H8Br2N2O3/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+
InChIKeyZPUVRYBJVOJBOQ-VZUCSPMQSA-N
MW424.05 g/mol
LogP4.89
Rot. Bonds3

About (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile

(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (PubChem CID 1365157) has the molecular formula C15H8Br2N2O3 and a molecular weight of 424.05 g/mol. Its IUPAC name is (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
PubChem CID1365157
Molecular FormulaC15H8Br2N2O3
Molecular Weight424.05 g/mol
Exact Mass421.89
IUPAC Name(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cc(Br)cc(Br)c1O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H8Br2N2O3/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+
InChIKeyZPUVRYBJVOJBOQ-VZUCSPMQSA-N
XLogP4.89
TPSA87.16 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500424.05
LogP ≤ 54.89
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

(E)-3-(3-bromo-2-hydroxy-5-nitrophenyl)-2-(4-chlorophenyl)prop-2-enenitrile
CID 126349843
(Z)-3-[3,5-dibromo-2-(2,4-dinitrophenoxy)phenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126099083
(E)-3-(3,5-dichloro-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 22302559
(Z)-3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(4-methylphenyl)prop-2-enenitrile
CID 124652535
(Z)-3-(4-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 695771
(E)-3-[2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxyphenyl]-2-(4-nitrophenyl)prop-2-enenitrile
CID 126208822
2-(4-bromophenyl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 2973439
(E)-2-(4-bromophenyl)-3-(2-nitrophenyl)prop-2-enenitrile
CID 75123863
(Z)-2-(4-nitrophenyl)-3-(2,3,4-trimethoxyphenyl)prop-2-enenitrile
CID 8855410
3-[5-bromo-2-[(4-nitrophenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4619439
(Z)-3-(4-hydroxy-2-nitrophenyl)-2-(4-hydroxyphenyl)prop-2-enenitrile
CID 25027688
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-pyridin-2-ylprop-2-enenitrile
CID 135615702

Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The IUPAC name of (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile (CID 1365157) is (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The canonical SMILES for (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is N#C/C(=C\c1cc(Br)cc(Br)c1O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
The InChIKey is ZPUVRYBJVOJBOQ-VZUCSPMQSA-N. The full InChI is InChI=1S/C15H8Br2N2O3/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 (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile?
(Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile has a molecular weight of 424.05 g/mol, XLogP of 4.89, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3,5-dibromo-2-hydroxyphenyl)-2-(4-nitrophenyl)prop-2-enenitrile is sourced from PubChem (CID 1365157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).