6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one

C10H6FNO2 — CID 22625617

IUPAC6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESC#Cc1cc2c(cc1F)OCC(=O)N2
InChIInChI=1S/C10H6FNO2/c1-2-6-3-8-9(4-7(6)11)14-5-10(13)12-8/h1,3-4H,5H2,(H,12,13)
InChIKeyOVVDNNVHPXPBMB-UHFFFAOYSA-N
MW191.16 g/mol
LogP1.14
Rot. Bonds

About 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one

6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one (PubChem CID 22625617) has the molecular formula C10H6FNO2 and a molecular weight of 191.16 g/mol. Its IUPAC name is 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one
PubChem CID22625617
Molecular FormulaC10H6FNO2
Molecular Weight191.16 g/mol
Exact Mass191.04
IUPAC Name6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one
SMILESC#Cc1cc2c(cc1F)OCC(=O)N2
InChIInChI=1S/C10H6FNO2/c1-2-6-3-8-9(4-7(6)11)14-5-10(13)12-8/h1,3-4H,5H2,(H,12,13)
InChIKeyOVVDNNVHPXPBMB-UHFFFAOYSA-N
XLogP1.14
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.16
LogP ≤ 51.14
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

6,7-difluoro-4H-1,4-benzoxazin-3-one
CID 46930344
7-fluoro-6-iodo-4H-1,4-benzoxazin-3-one
CID 22625608
6-(aminomethyl)-7-fluoro-4H-1,4-benzoxazin-3-one
CID 59298314
7-nitro-3-oxo-4H-1,4-benzoxazine-6-carbonitrile
CID 169171369
7-fluoro-6-[2-oxo-6-(trifluoromethyl)-1H-pyrazin-3-yl]-4H-1,4-benzoxazin-3-one
CID 11088773
6-[2-(3-fluoro-4-hydroxyphenyl)ethenyl]-4H-1,4-benzoxazin-3-one
CID 68977937
6-bromo-7-sulfanyl-4H-1,4-benzoxazin-3-one
CID 43152991
7-amino-6-methyl-4H-1,4-benzoxazin-3-one
CID 19908759
6-amino-7-methyl-4H-1,4-benzoxazin-3-one
CID 16765287
fluoromethane;6-methyl-4H-1,4-benzoxazin-3-one
CID 143760014
2-[(7-fluoro-3-oxo-4H-1,4-benzoxazin-6-yl)carbamoyl]cyclopentene-1-carboxylic acid
CID 134092384
7-bromo-3-oxo-4H-1,4-benzoxazine-6-sulfonyl fluoride
CID 165459079

Frequently Asked Questions

What is the IUPAC name of 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one?
The IUPAC name of 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one (CID 22625617) is 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one is C#Cc1cc2c(cc1F)OCC(=O)N2.
What is the InChIKey of 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one?
The InChIKey is OVVDNNVHPXPBMB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6FNO2/c1-2-6-3-8-9(4-7(6)11)14-5-10(13)12-8/h1,3-4H,5H2,(H,12,13).
What are the key properties of 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one?
6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one has a molecular weight of 191.16 g/mol, XLogP of 1.14, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-ethynyl-7-fluoro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 22625617), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).