2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile

C10H7NO2 — CID 141167132

IUPAC2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile
SMILESN#CCC1C(=O)Oc2ccccc21
InChIInChI=1S/C10H7NO2/c11-6-5-8-7-3-1-2-4-9(7)13-10(8)12/h1-4,8H,5H2
InChIKeyACCRFJHDTAOZNT-UHFFFAOYSA-N
MW173.17 g/mol
LogP1.60
Rot. Bonds1

About 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile

2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile (PubChem CID 141167132) has the molecular formula C10H7NO2 and a molecular weight of 173.17 g/mol. Its IUPAC name is 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile
PubChem CID141167132
Molecular FormulaC10H7NO2
Molecular Weight173.17 g/mol
Exact Mass173.05
IUPAC Name2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile
SMILESN#CCC1C(=O)Oc2ccccc21
InChIInChI=1S/C10H7NO2/c11-6-5-8-7-3-1-2-4-9(7)13-10(8)12/h1-4,8H,5H2
InChIKeyACCRFJHDTAOZNT-UHFFFAOYSA-N
XLogP1.60
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.17
LogP ≤ 51.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-[(2-oxo-3H-1-benzofuran-3-yl)methyl]benzonitrile
CID 10586691
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
3-(methoxymethyl)-3H-1-benzofuran-2-one
CID 139512716
3-methyl-3H-1-benzofuran-2-one;oxalonitrile
CID 174570179
(1S,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 7730187
(1R,2R,11S,12R)-9,14-dioxapentacyclo[10.8.0.02,11.03,8.015,20]icosa-3,5,7,15,17,19-hexaene-10,13-dione
CID 6541116
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
8-oxa-4λ4-thia-3,5-diazatricyclo[7.4.0.02,6]trideca-1(13),3,4,9,11-pentaen-7-one
CID 59286544
2-(9H-xanthen-9-yl)acetic acid
CID 834662
3,4-ditert-butyl-3,4-dihydrochromen-2-one
CID 131978924
2-oxo-3H-1-benzofuran-3-sulfonic acid
CID 139748470
ethane;3-phenyl-3H-1-benzofuran-2-one
CID 91570069

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile?
The IUPAC name of 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile (CID 141167132) is 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile.
What is the SMILES notation for 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile?
The canonical SMILES for 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile is N#CCC1C(=O)Oc2ccccc21.
What is the InChIKey of 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile?
The InChIKey is ACCRFJHDTAOZNT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7NO2/c11-6-5-8-7-3-1-2-4-9(7)13-10(8)12/h1-4,8H,5H2.
What are the key properties of 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile?
2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile has a molecular weight of 173.17 g/mol, XLogP of 1.60, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile is sourced from PubChem (CID 141167132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).