(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile

C16H9BrN2O — CID 6304292

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nc2ccccc2o1
InChIInChI=1S/C16H9BrN2O/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H/b12-8+
InChIKeyDBNVJWBVLWRGMQ-XYOKQWHBSA-N
MW325.17 g/mol
LogP4.65
Rot. Bonds2

About (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile

(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile (PubChem CID 6304292) has the molecular formula C16H9BrN2O and a molecular weight of 325.17 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
PubChem CID6304292
Molecular FormulaC16H9BrN2O
Molecular Weight325.17 g/mol
Exact Mass323.99
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
SMILESN#C/C(=C\c1cccc(Br)c1)c1nc2ccccc2o1
InChIInChI=1S/C16H9BrN2O/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H/b12-8+
InChIKeyDBNVJWBVLWRGMQ-XYOKQWHBSA-N
XLogP4.65
TPSA49.82 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.17
LogP ≤ 54.65
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

2-[(Z)-2-(3-bromophenyl)-1-chloroethenyl]-1,3-benzoxazole
CID 9038876
2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 3833962
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(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-[3-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]anilino]prop-2-enenitrile
CID 1115503
2-(1,3-benzoxazol-2-yl)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)prop-2-enenitrile
CID 3274811
(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
CID 936442
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)-1-(4-methoxyphenyl)prop-2-en-1-one
CID 3742399
4-[[4-[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]-2-bromophenoxy]methyl]benzoic acid
CID 126077959
(E)-2-(1,3-benzoxazol-2-yl)-3-[3,5-dichloro-4-(2-methylpropoxy)phenyl]prop-2-enenitrile
CID 126049021
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
CID 16740228

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile (CID 6304292) is (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile is N#C/C(=C\c1cccc(Br)c1)c1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile?
The InChIKey is DBNVJWBVLWRGMQ-XYOKQWHBSA-N. The full InChI is InChI=1S/C16H9BrN2O/c17-13-5-3-4-11(9-13)8-12(10-18)16-19-14-6-1-2-7-15(14)20-16/h1-9H/b12-8+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile has a molecular weight of 325.17 g/mol, XLogP of 4.65, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile is sourced from PubChem (CID 6304292), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).