3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile

C13H13NO2 — CID 159782681

IUPAC3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile
SMILESCC(C)c1cc(C#N)c2c(c1)CC(=O)CO2
InChIInChI=1S/C13H13NO2/c1-8(2)9-3-10-5-12(15)7-16-13(10)11(4-9)6-14/h3-4,8H,5,7H2,1-2H3
InChIKeyQQZGMGPHQPLQCE-UHFFFAOYSA-N
MW215.25 g/mol
LogP2.19
Rot. Bonds1

About 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile

3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile (PubChem CID 159782681) has the molecular formula C13H13NO2 and a molecular weight of 215.25 g/mol. Its IUPAC name is 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile.

Molecular Properties

Compound Name3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile
PubChem CID159782681
Molecular FormulaC13H13NO2
Molecular Weight215.25 g/mol
Exact Mass215.09
IUPAC Name3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile
SMILESCC(C)c1cc(C#N)c2c(c1)CC(=O)CO2
InChIInChI=1S/C13H13NO2/c1-8(2)9-3-10-5-12(15)7-16-13(10)11(4-9)6-14/h3-4,8H,5,7H2,1-2H3
InChIKeyQQZGMGPHQPLQCE-UHFFFAOYSA-N
XLogP2.19
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.25
LogP ≤ 52.19
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

6-propan-2-yl-4H-chromen-3-one
CID 82603351
6-(3-oxobutan-2-yl)-4H-chromen-3-one
CID 58541020
ethane;2-methyl-5-propan-2-ylbenzonitrile
CID 177048895
sodium;6-(3-oxobutan-2-yl)-4H-chromen-3-one;2-(3-oxo-4H-chromen-6-yl)propanoic acid;hydroxide
CID 159129207
6,8-di(propan-2-yl)-3,4-dihydrochromen-2-one
CID 154096528
6-[hydroxy(methoxy)methyl]-4H-chromen-3-one
CID 139371512
2-nitro-5-propan-2-ylbenzonitrile
CID 100963233
3-(difluoromethyl)-2-hydroxy-5-propan-2-ylbenzonitrile
CID 117301023
3-propan-2-yl-5,7,8,9-tetrahydrobenzo[7]annulen-6-one
CID 157156221
6-(2-methylpropyl)-4H-chromen-3-one
CID 159015525
N-(2-cyanophenyl)-1-oxo-6-propan-2-yl-3,4-dihydroisochromene-3-carboxamide
CID 4910611
6-(1-aminoethyl)-2,3-dihydro-1H-indene-4-carbonitrile
CID 130062108

Frequently Asked Questions

What is the IUPAC name of 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile?
The IUPAC name of 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile (CID 159782681) is 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile.
What is the SMILES notation for 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile?
The canonical SMILES for 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile is CC(C)c1cc(C#N)c2c(c1)CC(=O)CO2.
What is the InChIKey of 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile?
The InChIKey is QQZGMGPHQPLQCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13NO2/c1-8(2)9-3-10-5-12(15)7-16-13(10)11(4-9)6-14/h3-4,8H,5,7H2,1-2H3.
What are the key properties of 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile?
3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile has a molecular weight of 215.25 g/mol, XLogP of 2.19, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-oxo-6-propan-2-yl-4H-chromene-8-carbonitrile is sourced from PubChem (CID 159782681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).