(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile

C15H10BrClN2O — CID 80523308

IUPAC(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile
SMILESCOc1ccc(/C(Cl)=C(/C#N)c2cccnc2)cc1Br
InChIInChI=1S/C15H10BrClN2O/c1-20-14-5-4-10(7-13(14)16)15(17)12(8-18)11-3-2-6-19-9-11/h2-7,9H,1H3/b15-12+
InChIKeyGNCKRQQFKDTTTC-NTCAYCPXSA-N
MW349.62 g/mol
LogP4.48
Rot. Bonds3

About (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile

(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile (PubChem CID 80523308) has the molecular formula C15H10BrClN2O and a molecular weight of 349.62 g/mol. Its IUPAC name is (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile.

Molecular Properties

Compound Name(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile
PubChem CID80523308
Molecular FormulaC15H10BrClN2O
Molecular Weight349.62 g/mol
Exact Mass347.97
IUPAC Name(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile
SMILESCOc1ccc(/C(Cl)=C(/C#N)c2cccnc2)cc1Br
InChIInChI=1S/C15H10BrClN2O/c1-20-14-5-4-10(7-13(14)16)15(17)12(8-18)11-3-2-6-19-9-11/h2-7,9H,1H3/b15-12+
InChIKeyGNCKRQQFKDTTTC-NTCAYCPXSA-N
XLogP4.48
TPSA45.91 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500349.62
LogP ≤ 54.48
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile?
The IUPAC name of (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile (CID 80523308) is (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile.
What is the SMILES notation for (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile?
The canonical SMILES for (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile is COc1ccc(/C(Cl)=C(/C#N)c2cccnc2)cc1Br.
What is the InChIKey of (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile?
The InChIKey is GNCKRQQFKDTTTC-NTCAYCPXSA-N. The full InChI is InChI=1S/C15H10BrClN2O/c1-20-14-5-4-10(7-13(14)16)15(17)12(8-18)11-3-2-6-19-9-11/h2-7,9H,1H3/b15-12+.
What are the key properties of (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile?
(Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile has a molecular weight of 349.62 g/mol, XLogP of 4.48, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(3-bromo-4-methoxyphenyl)-3-chloro-2-pyridin-3-ylprop-2-enenitrile is sourced from PubChem (CID 80523308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).