3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile

C17H9F2NO3 — CID 121307847

IUPAC3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c(=O)oc2c(F)c(O)c(F)cc12
InChIInChI=1S/C17H9F2NO3/c1-8-11-6-12(18)15(21)14(19)16(11)23-17(22)13(8)10-4-2-3-9(5-10)7-20/h2-6,21H,1H3
InChIKeyNSOBDMRZUIUZQK-UHFFFAOYSA-N
MW313.26 g/mol
LogP3.62
Rot. Bonds1

About 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile

3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile (PubChem CID 121307847) has the molecular formula C17H9F2NO3 and a molecular weight of 313.26 g/mol. Its IUPAC name is 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile.

Molecular Properties

Compound Name3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile
PubChem CID121307847
Molecular FormulaC17H9F2NO3
Molecular Weight313.26 g/mol
Exact Mass313.06
IUPAC Name3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile
SMILESCc1c(-c2cccc(C#N)c2)c(=O)oc2c(F)c(O)c(F)cc12
InChIInChI=1S/C17H9F2NO3/c1-8-11-6-12(18)15(21)14(19)16(11)23-17(22)13(8)10-4-2-3-9(5-10)7-20/h2-6,21H,1H3
InChIKeyNSOBDMRZUIUZQK-UHFFFAOYSA-N
XLogP3.62
TPSA74.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.26
LogP ≤ 53.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile?
The IUPAC name of 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile (CID 121307847) is 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile.
What is the SMILES notation for 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile?
The canonical SMILES for 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile is Cc1c(-c2cccc(C#N)c2)c(=O)oc2c(F)c(O)c(F)cc12.
What is the InChIKey of 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile?
The InChIKey is NSOBDMRZUIUZQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H9F2NO3/c1-8-11-6-12(18)15(21)14(19)16(11)23-17(22)13(8)10-4-2-3-9(5-10)7-20/h2-6,21H,1H3.
What are the key properties of 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile?
3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile has a molecular weight of 313.26 g/mol, XLogP of 3.62, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(6,8-difluoro-7-hydroxy-4-methyl-2-oxochromen-3-yl)benzonitrile is sourced from PubChem (CID 121307847), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).