(Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile

C16H12N2O3 — CID 127030594

IUPAC(Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C16H12N2O3/c1-19-16-5-2-11(9-18-16)6-13(8-17)12-3-4-14-15(7-12)21-10-20-14/h2-7,9H,10H2,1H3/b13-6+
InChIKeyDSIPUYFPTQTCOT-AWNIVKPZSA-N
MW280.28 g/mol
LogP2.88
Rot. Bonds3

About (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile

(Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile (PubChem CID 127030594) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile.

Molecular Properties

Compound Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
PubChem CID127030594
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile
SMILESCOc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cn1
InChIInChI=1S/C16H12N2O3/c1-19-16-5-2-11(9-18-16)6-13(8-17)12-3-4-14-15(7-12)21-10-20-14/h2-7,9H,10H2,1H3/b13-6+
InChIKeyDSIPUYFPTQTCOT-AWNIVKPZSA-N
XLogP2.88
TPSA64.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 52.88
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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Frequently Asked Questions

What is the IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The IUPAC name of (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile (CID 127030594) is (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile.
What is the SMILES notation for (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The canonical SMILES for (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile is COc1ccc(/C=C(\C#N)c2ccc3c(c2)OCO3)cn1.
What is the InChIKey of (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
The InChIKey is DSIPUYFPTQTCOT-AWNIVKPZSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-19-16-5-2-11(9-18-16)6-13(8-17)12-3-4-14-15(7-12)21-10-20-14/h2-7,9H,10H2,1H3/b13-6+.
What are the key properties of (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile?
(Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile has a molecular weight of 280.28 g/mol, XLogP of 2.88, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-2-(1,3-benzodioxol-5-yl)-3-(6-methoxy-3-pyridinyl)prop-2-enenitrile is sourced from PubChem (CID 127030594), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).