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

C16H11N3O2 — CID 16740228

IUPAC(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C16H11N3O2/c17-9-11(10-18-12-5-7-13(20)8-6-12)16-19-14-3-1-2-4-15(14)21-16/h1-8,10,18,20H/b11-10+
InChIKeyDTCKGTYLFCLVDF-ZHACJKMWSA-N
MW277.28 g/mol
LogP3.51
Rot. Bonds3

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

(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile (PubChem CID 16740228) has the molecular formula C16H11N3O2 and a molecular weight of 277.28 g/mol. Its IUPAC name is (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
PubChem CID16740228
Molecular FormulaC16H11N3O2
Molecular Weight277.28 g/mol
Exact Mass277.09
IUPAC Name(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile
SMILESN#C/C(=C\Nc1ccc(O)cc1)c1nc2ccccc2o1
InChIInChI=1S/C16H11N3O2/c17-9-11(10-18-12-5-7-13(20)8-6-12)16-19-14-3-1-2-4-15(14)21-16/h1-8,10,18,20H/b11-10+
InChIKeyDTCKGTYLFCLVDF-ZHACJKMWSA-N
XLogP3.51
TPSA82.08 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.28
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

(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
4-[[(E)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(4-chlorophenyl)benzenesulfonamide
CID 6092175
4-[[(Z)-2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-N-(1,3-thiazol-2-yl)benzenesulfonamide
CID 18528439
(E)-2-(1,3-benzoxazol-2-yl)-3-[(5-chloro-2-pyridinyl)amino]prop-2-enenitrile
CID 5411417
(2E,4E)-2-(1,3-benzoxazol-2-yl)-5-phenylpenta-2,4-dienenitrile
CID 936442
2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-2-(5-chloro-1,3-benzoxazol-2-yl)-3-(4-nitroanilino)prop-2-enenitrile
CID 6089797
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 25111457
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
CID 5472680
diethyl 5-[[2-(1,3-benzoxazol-2-yl)-2-cyanoethenyl]amino]-3-methylthiophene-2,4-dicarboxylate
CID 3478454

Frequently Asked Questions

What is the IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile?
The IUPAC name of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile (CID 16740228) is (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile.
What is the SMILES notation for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile?
The canonical SMILES for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile is N#C/C(=C\Nc1ccc(O)cc1)c1nc2ccccc2o1.
What is the InChIKey of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile?
The InChIKey is DTCKGTYLFCLVDF-ZHACJKMWSA-N. The full InChI is InChI=1S/C16H11N3O2/c17-9-11(10-18-12-5-7-13(20)8-6-12)16-19-14-3-1-2-4-15(14)21-16/h1-8,10,18,20H/b11-10+.
What are the key properties of (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile?
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile has a molecular weight of 277.28 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-2-(1,3-benzoxazol-2-yl)-3-(4-hydroxyanilino)prop-2-enenitrile is sourced from PubChem (CID 16740228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).