(E)-3-(3-methoxyphenyl)prop-2-enenitrile

C10H9NO — CID 6149173

IUPAC(E)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C/C#N)c1
InChIInChI=1S/C10H9NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,1H3/b5-3+
InChIKeyCDGKYGSIBOJVCY-HWKANZROSA-N
MW159.19 g/mol
LogP2.23
Rot. Bonds2

About (E)-3-(3-methoxyphenyl)prop-2-enenitrile

(E)-3-(3-methoxyphenyl)prop-2-enenitrile (PubChem CID 6149173) has the molecular formula C10H9NO and a molecular weight of 159.19 g/mol. Its IUPAC name is (E)-3-(3-methoxyphenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(3-methoxyphenyl)prop-2-enenitrile
PubChem CID6149173
Molecular FormulaC10H9NO
Molecular Weight159.19 g/mol
Exact Mass159.07
IUPAC Name(E)-3-(3-methoxyphenyl)prop-2-enenitrile
SMILESCOc1cccc(/C=C/C#N)c1
InChIInChI=1S/C10H9NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,1H3/b5-3+
InChIKeyCDGKYGSIBOJVCY-HWKANZROSA-N
XLogP2.23
TPSA33.02 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.19
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 (E)-3-(3-methoxyphenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-(3-methoxyphenyl)prop-2-enenitrile (CID 6149173) is (E)-3-(3-methoxyphenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-(3-methoxyphenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-(3-methoxyphenyl)prop-2-enenitrile is COc1cccc(/C=C/C#N)c1.
What is the InChIKey of (E)-3-(3-methoxyphenyl)prop-2-enenitrile?
The InChIKey is CDGKYGSIBOJVCY-HWKANZROSA-N. The full InChI is InChI=1S/C10H9NO/c1-12-10-6-2-4-9(8-10)5-3-7-11/h2-6,8H,1H3/b5-3+.
What are the key properties of (E)-3-(3-methoxyphenyl)prop-2-enenitrile?
(E)-3-(3-methoxyphenyl)prop-2-enenitrile has a molecular weight of 159.19 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(3-methoxyphenyl)prop-2-enenitrile is sourced from PubChem (CID 6149173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).