3-methyl-3H-1-benzofuran-2-one;oxalonitrile

C11H8N2O2 — CID 174570179

IUPAC3-methyl-3H-1-benzofuran-2-one;oxalonitrile
SMILESCC1C(=O)Oc2ccccc21.N#CC#N
InChIInChI=1S/C9H8O2.C2N2/c1-6-7-4-2-3-5-8(7)11-9(6)10;3-1-2-4/h2-6H,1H3;
InChIKeyIZLQQTYTTPUAGD-UHFFFAOYSA-N
MW200.20 g/mol
LogP1.74
Rot. Bonds

About 3-methyl-3H-1-benzofuran-2-one;oxalonitrile

3-methyl-3H-1-benzofuran-2-one;oxalonitrile (PubChem CID 174570179) has the molecular formula C11H8N2O2 and a molecular weight of 200.20 g/mol. Its IUPAC name is 3-methyl-3H-1-benzofuran-2-one;oxalonitrile.

Molecular Properties

Compound Name3-methyl-3H-1-benzofuran-2-one;oxalonitrile
PubChem CID174570179
Molecular FormulaC11H8N2O2
Molecular Weight200.20 g/mol
Exact Mass200.06
IUPAC Name3-methyl-3H-1-benzofuran-2-one;oxalonitrile
SMILESCC1C(=O)Oc2ccccc21.N#CC#N
InChIInChI=1S/C9H8O2.C2N2/c1-6-7-4-2-3-5-8(7)11-9(6)10;3-1-2-4/h2-6H,1H3;
InChIKeyIZLQQTYTTPUAGD-UHFFFAOYSA-N
XLogP1.74
TPSA73.88 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500200.20
LogP ≤ 51.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

CID 59911829
CID 59911829
5-methyl-5H-benzo[d][1,3]benzodioxocin-11-one
CID 70420478
2-(2-oxo-3H-1-benzofuran-3-yl)acetonitrile
CID 141167132
9-methyl-9H-xanthene;propane
CID 143256907
(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
(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
(3R)-7-hydroxy-3-methyl-3H-1-benzofuran-2-one
CID 124584192
(3S,4R)-3-methyl-4-propanoyl-3,4-dihydrochromen-2-one
CID 101158783
3,4-dimethyl-3,4-dihydrochromen-2-one;6-hydroxy-3,4-dimethyl-3,4-dihydrochromen-2-one
CID 123142462
3,4-diamino-3,4-dihydrochromen-2-one
CID 86031829
ethane;3-ethyl-3H-1-benzofuran-2-one
CID 91217558
3,4-ditert-butyl-3,4-dihydrochromen-2-one
CID 131978924

Frequently Asked Questions

What is the IUPAC name of 3-methyl-3H-1-benzofuran-2-one;oxalonitrile?
The IUPAC name of 3-methyl-3H-1-benzofuran-2-one;oxalonitrile (CID 174570179) is 3-methyl-3H-1-benzofuran-2-one;oxalonitrile.
What is the SMILES notation for 3-methyl-3H-1-benzofuran-2-one;oxalonitrile?
The canonical SMILES for 3-methyl-3H-1-benzofuran-2-one;oxalonitrile is CC1C(=O)Oc2ccccc21.N#CC#N.
What is the InChIKey of 3-methyl-3H-1-benzofuran-2-one;oxalonitrile?
The InChIKey is IZLQQTYTTPUAGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8O2.C2N2/c1-6-7-4-2-3-5-8(7)11-9(6)10;3-1-2-4/h2-6H,1H3;.
What are the key properties of 3-methyl-3H-1-benzofuran-2-one;oxalonitrile?
3-methyl-3H-1-benzofuran-2-one;oxalonitrile has a molecular weight of 200.20 g/mol, XLogP of 1.74, 0 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methyl-3H-1-benzofuran-2-one;oxalonitrile is sourced from PubChem (CID 174570179), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).