2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile

C16H9ClN2O — CID 3707219

IUPAC2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1nc2ccccc2o1
InChIInChI=1S/C16H9ClN2O/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H
InChIKeyCXBWMZZGWDVTAU-UHFFFAOYSA-N
MW280.71 g/mol
LogP4.55
Rot. Bonds2

About 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile

2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile (PubChem CID 3707219) has the molecular formula C16H9ClN2O and a molecular weight of 280.71 g/mol. Its IUPAC name is 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
PubChem CID3707219
Molecular FormulaC16H9ClN2O
Molecular Weight280.71 g/mol
Exact Mass280.04
IUPAC Name2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
SMILESN#CC(=Cc1ccc(Cl)cc1)c1nc2ccccc2o1
InChIInChI=1S/C16H9ClN2O/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H
InChIKeyCXBWMZZGWDVTAU-UHFFFAOYSA-N
XLogP4.55
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.71
LogP ≤ 54.55
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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Related Compounds

(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile
CID 5411417
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021
(E)-3-(1,3-benzoxazol-2-yl)-4-(4-chlorophenyl)but-3-enoate
CID 7802641
2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 3833962
[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromo-6-methoxyphenyl] 4-chlorobenzenesulfonate
CID 126084835
(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
CID 936442
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175
(E)-2-(1,3-benzoxazol-2-yl)-3-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile?
The IUPAC name of 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile (CID 3707219) is 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile.
What is the SMILES notation for 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile?
The canonical SMILES for 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile is N#CC(=Cc1ccc(Cl)cc1)c1nc2ccccc2o1.
What is the InChIKey of 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile?
The InChIKey is CXBWMZZGWDVTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H9ClN2O/c17-13-7-5-11(6-8-13)9-12(10-18)16-19-14-3-1-2-4-15(14)20-16/h1-9H.
What are the key properties of 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile?
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile has a molecular weight of 280.71 g/mol, XLogP of 4.55, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 3707219), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).