4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile

C10H2ClF2NO2 — CID 134891915

IUPAC4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(Cl)c2cc(F)cc(F)c2oc1=O
InChIInChI=1S/C10H2ClF2NO2/c11-8-5-1-4(12)2-7(13)9(5)16-10(15)6(8)3-14/h1-2H
InChIKeyBULKYASZEOVNNP-UHFFFAOYSA-N
MW241.58 g/mol
LogP2.60
Rot. Bonds

About 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile

4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile (PubChem CID 134891915) has the molecular formula C10H2ClF2NO2 and a molecular weight of 241.58 g/mol. Its IUPAC name is 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile.

Molecular Properties

Compound Name4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile
PubChem CID134891915
Molecular FormulaC10H2ClF2NO2
Molecular Weight241.58 g/mol
Exact Mass240.97
IUPAC Name4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile
SMILESN#Cc1c(Cl)c2cc(F)cc(F)c2oc1=O
InChIInChI=1S/C10H2ClF2NO2/c11-8-5-1-4(12)2-7(13)9(5)16-10(15)6(8)3-14/h1-2H
InChIKeyBULKYASZEOVNNP-UHFFFAOYSA-N
XLogP2.60
TPSA54.00 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.58
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile?
The IUPAC name of 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile (CID 134891915) is 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile.
What is the SMILES notation for 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile?
The canonical SMILES for 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile is N#Cc1c(Cl)c2cc(F)cc(F)c2oc1=O.
What is the InChIKey of 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile?
The InChIKey is BULKYASZEOVNNP-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H2ClF2NO2/c11-8-5-1-4(12)2-7(13)9(5)16-10(15)6(8)3-14/h1-2H.
What are the key properties of 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile?
4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile has a molecular weight of 241.58 g/mol, XLogP of 2.60, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-6,8-difluoro-2-oxochromene-3-carbonitrile is sourced from PubChem (CID 134891915), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).