(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile

C17H13NO3 — CID 1082604

IUPAC(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
SMILESCOc1cc2c(cc1/C=C(/C#N)c1ccccc1)OCO2
InChIInChI=1S/C17H13NO3/c1-19-15-9-17-16(20-11-21-17)8-13(15)7-14(10-18)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b14-7-
InChIKeyOAYPLLQCHXGEER-AUWJEWJLSA-N
MW279.30 g/mol
LogP3.49
Rot. Bonds3

About (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile

(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile (PubChem CID 1082604) has the molecular formula C17H13NO3 and a molecular weight of 279.30 g/mol. Its IUPAC name is (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
PubChem CID1082604
Molecular FormulaC17H13NO3
Molecular Weight279.30 g/mol
Exact Mass279.09
IUPAC Name(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
SMILESCOc1cc2c(cc1/C=C(/C#N)c1ccccc1)OCO2
InChIInChI=1S/C17H13NO3/c1-19-15-9-17-16(20-11-21-17)8-13(15)7-14(10-18)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b14-7-
InChIKeyOAYPLLQCHXGEER-AUWJEWJLSA-N
XLogP3.49
TPSA51.48 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.30
LogP ≤ 53.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(3-bromophenyl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3575268
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(4-nitrophenyl)prop-2-enenitrile
CID 977708
3-(6-methoxy-1,3-benzodioxol-5-yl)-2-(3-nitrophenyl)prop-2-enenitrile
CID 4223577
(Z)-3-(6-bromo-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371449
(Z)-3-(6-chloro-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile
CID 126371304
(E)-2-(1,3-benzodioxol-5-yl)-3-(2,5-dimethoxyphenyl)prop-2-enenitrile
CID 126370485
2-(1H-benzimidazol-2-yl)-3-(6-methoxy-1,3-benzodioxol-5-yl)prop-2-enenitrile
CID 3153300
3-(6-ethoxy-1,3-benzodioxol-5-yl)-2-(4-methylphenyl)prop-2-enenitrile
CID 2974015
(Z)-2-cyano-3-(6-methoxy-1,3-benzodioxol-5-yl)-N-[(1S)-1-phenylethyl]prop-2-enamide
CID 126253612
(E)-2-[3-[(Z)-1-cyano-2-(2-methoxyphenyl)ethenyl]phenyl]-3-(2-methoxyphenyl)prop-2-enenitrile
CID 101032566
3-(2-bromo-4,5-dimethoxyphenyl)-2-phenylprop-2-enenitrile
CID 2865718
3-(4-hydrazinyl-2-methoxyphenyl)-2-phenylprop-2-enenitrile
CID 71438096

Frequently Asked Questions

What is the IUPAC name of (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The IUPAC name of (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile (CID 1082604) is (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The canonical SMILES for (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile is COc1cc2c(cc1/C=C(/C#N)c1ccccc1)OCO2.
What is the InChIKey of (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
The InChIKey is OAYPLLQCHXGEER-AUWJEWJLSA-N. The full InChI is InChI=1S/C17H13NO3/c1-19-15-9-17-16(20-11-21-17)8-13(15)7-14(10-18)12-5-3-2-4-6-12/h2-9H,11H2,1H3/b14-7-.
What are the key properties of (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile?
(E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile has a molecular weight of 279.30 g/mol, XLogP of 3.49, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(6-methoxy-1,3-benzodioxol-5-yl)-2-phenylprop-2-enenitrile is sourced from PubChem (CID 1082604), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).