(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile

C12H9NO — CID 18339198

IUPAC(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cc2ccccc2o1
InChIInChI=1S/C12H9NO/c1-9(8-13)6-11-7-10-4-2-3-5-12(10)14-11/h2-7H,1H3/b9-6+
InChIKeyNGQSEVQNRHHTSE-RMKNXTFCSA-N
MW183.21 g/mol
LogP3.36
Rot. Bonds1

About (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile

(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile (PubChem CID 18339198) has the molecular formula C12H9NO and a molecular weight of 183.21 g/mol. Its IUPAC name is (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile
PubChem CID18339198
Molecular FormulaC12H9NO
Molecular Weight183.21 g/mol
Exact Mass183.07
IUPAC Name(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile
SMILESC/C(C#N)=C\c1cc2ccccc2o1
InChIInChI=1S/C12H9NO/c1-9(8-13)6-11-7-10-4-2-3-5-12(10)14-11/h2-7H,1H3/b9-6+
InChIKeyNGQSEVQNRHHTSE-RMKNXTFCSA-N
XLogP3.36
TPSA36.93 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 53.36
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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Related Compounds

2-(3-bromo-2-methylprop-1-enyl)-1-benzofuran
CID 79322987
(Z)-3-(1-benzofuran-2-yl)-2-pyridin-2-ylprop-2-enenitrile
CID 17464363
2-ethenyl-1-benzofuran
CID 588974
1-benzofuran-2-carbaldehyde;methanamine
CID 143075109
2-[1-(2-oxochromen-3-yl)ethylidene]propanedinitrile
CID 4737661
(E)-3-(1-benzofuran-2-yl)-2-(1H-imidazo[4,5-b]pyridin-2-yl)prop-2-enenitrile
CID 163359869
2-[(Z)-1-(1-benzofuran-2-yl)prop-1-en-2-yl]pyrazine
CID 75510316
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-(3,4-dimethoxyphenyl)prop-2-enamide
CID 24582653
(Z)-3-[5-(hydroxymethyl)furan-2-yl]-2-methylprop-2-enenitrile
CID 155325977
methyl 3-(1-benzofuran-2-yl)prop-2-enoate
CID 1479261
(E)-3-(1-benzofuran-2-yl)-2-cyano-N-[2-(3,4-dimethoxyphenyl)ethyl]prop-2-enamide
CID 24582628
(Z)-3-[4-[(Z)-2-cyanoprop-1-enyl]phenyl]-2-methylprop-2-enenitrile
CID 70973413

Frequently Asked Questions

What is the IUPAC name of (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile?
The IUPAC name of (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile (CID 18339198) is (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile.
What is the SMILES notation for (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile?
The canonical SMILES for (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile is C/C(C#N)=C\c1cc2ccccc2o1.
What is the InChIKey of (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile?
The InChIKey is NGQSEVQNRHHTSE-RMKNXTFCSA-N. The full InChI is InChI=1S/C12H9NO/c1-9(8-13)6-11-7-10-4-2-3-5-12(10)14-11/h2-7H,1H3/b9-6+.
What are the key properties of (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile?
(E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile has a molecular weight of 183.21 g/mol, XLogP of 3.36, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(1-benzofuran-2-yl)-2-methylprop-2-enenitrile is sourced from PubChem (CID 18339198), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).