7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile

C12H10FNO2 — CID 58376538

IUPAC7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2cc(F)c(C#N)cc2CC1=O
InChIInChI=1S/C12H10FNO2/c1-12(2)11(15)4-7-3-8(6-14)9(13)5-10(7)16-12/h3,5H,4H2,1-2H3
InChIKeyPNOYIDCEMAZRNA-UHFFFAOYSA-N
MW219.21 g/mol
LogP1.98
Rot. Bonds

About 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile

7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile (PubChem CID 58376538) has the molecular formula C12H10FNO2 and a molecular weight of 219.21 g/mol. Its IUPAC name is 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile.

Molecular Properties

Compound Name7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile
PubChem CID58376538
Molecular FormulaC12H10FNO2
Molecular Weight219.21 g/mol
Exact Mass219.07
IUPAC Name7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile
SMILESCC1(C)Oc2cc(F)c(C#N)cc2CC1=O
InChIInChI=1S/C12H10FNO2/c1-12(2)11(15)4-7-3-8(6-14)9(13)5-10(7)16-12/h3,5H,4H2,1-2H3
InChIKeyPNOYIDCEMAZRNA-UHFFFAOYSA-N
XLogP1.98
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.21
LogP ≤ 51.98
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

5-fluoro-2,2-dimethyl-1a,7b-dihydrooxireno[2,3-c]chromene-6-carbonitrile
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CID 118193976
6-fluoro-4-oxo-2,3-dihydrochromene-7-carbonitrile
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6-fluoro-1-benzofuran-5-carbonitrile
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2,2-dimethylbenzo[f][1,3]benzodioxole-6,7-dicarbonitrile
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6-fluoro-2,2-dimethyl-3-oxo-4H-1,4-benzoxazine-8-carbonitrile
CID 175989775
4-cyano-5-fluoro-2-methylbenzoic acid
CID 130980145
3-fluoronaphthalene-2-carbonitrile
CID 53485645
4-chloro-2-fluoro-5-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)benzonitrile
CID 170773826
2-fluoro-4-methylbenzonitrile;prop-1-ene;2,2,4,5-tetramethyl-3H-pyran-6-one
CID 145005102
2-fluoro-8-hydroxy-6,6-dimethyl-5,11-dihydrobenzo[b]carbazole-3-carbonitrile
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CID 130063154

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile?
The IUPAC name of 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile (CID 58376538) is 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile.
What is the SMILES notation for 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile?
The canonical SMILES for 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile is CC1(C)Oc2cc(F)c(C#N)cc2CC1=O.
What is the InChIKey of 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile?
The InChIKey is PNOYIDCEMAZRNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10FNO2/c1-12(2)11(15)4-7-3-8(6-14)9(13)5-10(7)16-12/h3,5H,4H2,1-2H3.
What are the key properties of 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile?
7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile has a molecular weight of 219.21 g/mol, XLogP of 1.98, 0 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-2,2-dimethyl-3-oxo-4H-chromene-6-carbonitrile is sourced from PubChem (CID 58376538), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).