2-benzyl-4-oxochromene-3-carbonitrile

C17H11NO2 — CID 102579889

IUPAC2-benzyl-4-oxochromene-3-carbonitrile
SMILESN#Cc1c(Cc2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C17H11NO2/c18-11-14-16(10-12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)17(14)19/h1-9H,10H2
InChIKeyWMCXOJISCCYVSO-UHFFFAOYSA-N
MW261.28 g/mol
LogP3.26
Rot. Bonds2

About 2-benzyl-4-oxochromene-3-carbonitrile

2-benzyl-4-oxochromene-3-carbonitrile (PubChem CID 102579889) has the molecular formula C17H11NO2 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-benzyl-4-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name2-benzyl-4-oxochromene-3-carbonitrile
PubChem CID102579889
Molecular FormulaC17H11NO2
Molecular Weight261.28 g/mol
Exact Mass261.08
IUPAC Name2-benzyl-4-oxochromene-3-carbonitrile
SMILESN#Cc1c(Cc2ccccc2)oc2ccccc2c1=O
InChIInChI=1S/C17H11NO2/c18-11-14-16(10-12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)17(14)19/h1-9H,10H2
InChIKeyWMCXOJISCCYVSO-UHFFFAOYSA-N
XLogP3.26
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 53.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

2-ethyl-4-oxochromene-3-carbonitrile
CID 102579893
1-benzylxanthen-9-one
CID 18759523
2-(bromomethyl)-1-benzofuran-3-carbonitrile
CID 135156805
1-(2-benzyl-1-benzofuran-3-yl)ethanone
CID 13024727
2-[(4-bromophenyl)methyl]-3-methylchromen-4-one
CID 154713635
4-hydrazinyl-2-oxochromene-3-carbonitrile
CID 71337522
2-benzyl-3-(4-chlorophenyl)-1-benzofuran
CID 154708435
propane;xanthen-9-one
CID 90876458
2,4-diamino-5-oxochromeno[2,3-b]pyridine-3-carbonitrile
CID 71372426
3-benzyl-4-hydroxychromen-2-one;ethane
CID 91487265
2-(2,2,2-trifluoroethyl)xanthen-9-one
CID 155571799
2-oxo-4-[(2R)-2-phenylbutyl]chromene-3-carbonitrile
CID 138978619

Frequently Asked Questions

What is the IUPAC name of 2-benzyl-4-oxochromene-3-carbonitrile?
The IUPAC name of 2-benzyl-4-oxochromene-3-carbonitrile (CID 102579889) is 2-benzyl-4-oxochromene-3-carbonitrile.
What is the SMILES notation for 2-benzyl-4-oxochromene-3-carbonitrile?
The canonical SMILES for 2-benzyl-4-oxochromene-3-carbonitrile is N#Cc1c(Cc2ccccc2)oc2ccccc2c1=O.
What is the InChIKey of 2-benzyl-4-oxochromene-3-carbonitrile?
The InChIKey is WMCXOJISCCYVSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H11NO2/c18-11-14-16(10-12-6-2-1-3-7-12)20-15-9-5-4-8-13(15)17(14)19/h1-9H,10H2.
What are the key properties of 2-benzyl-4-oxochromene-3-carbonitrile?
2-benzyl-4-oxochromene-3-carbonitrile has a molecular weight of 261.28 g/mol, XLogP of 3.26, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-benzyl-4-oxochromene-3-carbonitrile is sourced from PubChem (CID 102579889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).