2-(2-oxochromen-7-yl)acetonitrile

C11H7NO2 — CID 119085058

IUPAC2-(2-oxochromen-7-yl)acetonitrile
SMILESN#CCc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H7NO2/c12-6-5-8-1-2-9-3-4-11(13)14-10(9)7-8/h1-4,7H,5H2
InChIKeyXISZUYXQYOUULZ-UHFFFAOYSA-N
MW185.18 g/mol
LogP1.86
Rot. Bonds1

About 2-(2-oxochromen-7-yl)acetonitrile

2-(2-oxochromen-7-yl)acetonitrile (PubChem CID 119085058) has the molecular formula C11H7NO2 and a molecular weight of 185.18 g/mol. Its IUPAC name is 2-(2-oxochromen-7-yl)acetonitrile.

Molecular Properties

Compound Name2-(2-oxochromen-7-yl)acetonitrile
PubChem CID119085058
Molecular FormulaC11H7NO2
Molecular Weight185.18 g/mol
Exact Mass185.05
IUPAC Name2-(2-oxochromen-7-yl)acetonitrile
SMILESN#CCc1ccc2ccc(=O)oc2c1
InChIInChI=1S/C11H7NO2/c12-6-5-8-1-2-9-3-4-11(13)14-10(9)7-8/h1-4,7H,5H2
InChIKeyXISZUYXQYOUULZ-UHFFFAOYSA-N
XLogP1.86
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.18
LogP ≤ 51.86
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

7-(2-hydroxyethyl)chromen-2-one
CID 59776471
5-(2-oxochromen-7-yl)pentyl selenocyanate
CID 102102124
4-[(2-oxochromen-7-yl)oxymethyl]benzonitrile
CID 2089139
7-(bromomethyl)chromen-2-one;7-methylchromen-2-one
CID 160730215
2-(2-bromo-1,3-benzoxazol-5-yl)acetonitrile
CID 118993763
7-[(4-butan-2-ylphenyl)methyl]chromen-2-one
CID 54134481
7-sulfanylchromen-2-one;hydrobromide
CID 173228168
7-[(4-methoxyphenyl)methoxy]chromen-2-one
CID 2906140
2-(2-methylsulfanyl-1,3-benzoxazol-5-yl)acetonitrile
CID 118826284
2-(2-methylsulfanyl-1,3-benzoxazol-6-yl)acetonitrile
CID 118848980
7-(diethylamino)chromen-2-one;2-methylidenepropanedinitrile
CID 175090342
7-isocyanatochromen-2-one
CID 87532113

Frequently Asked Questions

What is the IUPAC name of 2-(2-oxochromen-7-yl)acetonitrile?
The IUPAC name of 2-(2-oxochromen-7-yl)acetonitrile (CID 119085058) is 2-(2-oxochromen-7-yl)acetonitrile.
What is the SMILES notation for 2-(2-oxochromen-7-yl)acetonitrile?
The canonical SMILES for 2-(2-oxochromen-7-yl)acetonitrile is N#CCc1ccc2ccc(=O)oc2c1.
What is the InChIKey of 2-(2-oxochromen-7-yl)acetonitrile?
The InChIKey is XISZUYXQYOUULZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7NO2/c12-6-5-8-1-2-9-3-4-11(13)14-10(9)7-8/h1-4,7H,5H2.
What are the key properties of 2-(2-oxochromen-7-yl)acetonitrile?
2-(2-oxochromen-7-yl)acetonitrile has a molecular weight of 185.18 g/mol, XLogP of 1.86, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-oxochromen-7-yl)acetonitrile is sourced from PubChem (CID 119085058), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).