(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile

C17H10N2O3 — CID 5472680

IUPAC(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2o1
InChIInChI=1S/C17H10N2O3/c18-9-12(17-19-13-3-1-2-4-14(13)22-17)7-11-5-6-15-16(8-11)21-10-20-15/h1-8H,10H2/b12-7+
InChIKeyBPZPZKCKVQEXLM-KPKJPENVSA-N
MW290.28 g/mol
LogP3.62
Rot. Bonds2

About (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile

(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile (PubChem CID 5472680) has the molecular formula C17H10N2O3 and a molecular weight of 290.28 g/mol. Its IUPAC name is (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
PubChem CID5472680
Molecular FormulaC17H10N2O3
Molecular Weight290.28 g/mol
Exact Mass290.07
IUPAC Name(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile
SMILESN#C/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2o1
InChIInChI=1S/C17H10N2O3/c18-9-12(17-19-13-3-1-2-4-14(13)22-17)7-11-5-6-15-16(8-11)21-10-20-15/h1-8H,10H2/b12-7+
InChIKeyBPZPZKCKVQEXLM-KPKJPENVSA-N
XLogP3.62
TPSA68.28 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.28
LogP ≤ 53.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-(1,3-benzoxazol-2-yl)-3-(4-chlorophenyl)prop-2-enenitrile
CID 3707219
(E)-2-(1,3-benzoxazol-2-yl)-3-(3-bromophenyl)prop-2-enenitrile
CID 6304292
3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)-1-(4-methylphenyl)prop-2-en-1-one
CID 2926638
(E)-3-(1,3-benzodioxol-5-yl)-2-(2-chlorophenyl)prop-2-enenitrile
CID 51059850
2-(1,3-benzoxazol-2-yl)-3-(3-nitrophenyl)prop-2-enenitrile
CID 3833962
2-(1,3-benzoxazol-2-yl)-3-(6-bromo-4H-1,3-benzodioxin-8-yl)prop-2-enenitrile
CID 3274811
(E)-2-(1,3-benzoxazol-2-yl)-3-(4-ethoxyphenyl)prop-2-enenitrile
CID 6150542
(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
3-(1,3-benzodioxol-5-yl)-2-(3,4-dichlorophenyl)prop-2-enenitrile
CID 2959134
(Z)-3-(1,3-benzodioxol-5-yl)-2-(2-methoxyphenyl)prop-2-enenitrile
CID 6015742
(E)-2-(1,3-benzodioxol-5-yl)-3-phenylprop-2-enenitrile
CID 126367090
(E)-2-(1,3-benzoxazol-2-yl)-3-(5-nitrofuran-2-yl)prop-2-enenitrile
CID 25111457

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile (CID 5472680) is (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile is N#C/C(=C\c1ccc2c(c1)OCO2)c1nc2ccccc2o1.
What is the InChIKey of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile?
The InChIKey is BPZPZKCKVQEXLM-KPKJPENVSA-N. The full InChI is InChI=1S/C17H10N2O3/c18-9-12(17-19-13-3-1-2-4-14(13)22-17)7-11-5-6-15-16(8-11)21-10-20-15/h1-8H,10H2/b12-7+.
What are the key properties of (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile?
(E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile has a molecular weight of 290.28 g/mol, XLogP of 3.62, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1,3-benzodioxol-5-yl)-2-(1,3-benzoxazol-2-yl)prop-2-enenitrile is sourced from PubChem (CID 5472680), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).