3-fluoro-4H-1,4-benzoxazine-2-carboxamide

C9H7FN2O2 — CID 142742316

IUPAC3-fluoro-4H-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1=C(F)Nc2ccccc2O1
InChIInChI=1S/C9H7FN2O2/c10-8-7(9(11)13)14-6-4-2-1-3-5(6)12-8/h1-4,12H,(H2,11,13)
InChIKeyTVLASTKHJRUSJK-UHFFFAOYSA-N
MW194.17 g/mol
LogP1.11
Rot. Bonds1

About 3-fluoro-4H-1,4-benzoxazine-2-carboxamide

3-fluoro-4H-1,4-benzoxazine-2-carboxamide (PubChem CID 142742316) has the molecular formula C9H7FN2O2 and a molecular weight of 194.17 g/mol. Its IUPAC name is 3-fluoro-4H-1,4-benzoxazine-2-carboxamide.

Molecular Properties

Compound Name3-fluoro-4H-1,4-benzoxazine-2-carboxamide
PubChem CID142742316
Molecular FormulaC9H7FN2O2
Molecular Weight194.17 g/mol
Exact Mass194.05
IUPAC Name3-fluoro-4H-1,4-benzoxazine-2-carboxamide
SMILESNC(=O)C1=C(F)Nc2ccccc2O1
InChIInChI=1S/C9H7FN2O2/c10-8-7(9(11)13)14-6-4-2-1-3-5(6)12-8/h1-4,12H,(H2,11,13)
InChIKeyTVLASTKHJRUSJK-UHFFFAOYSA-N
XLogP1.11
TPSA64.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500194.17
LogP ≤ 51.11
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

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CID 161421901
2-propan-2-ylidene-3H-1,3-benzoxazole
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10H-phenoxazine;thiophene 1,1-dioxide
CID 159670963
5-fluoro-1H-pyrimidine-2,4-dione;10H-phenoxazine
CID 159111962
(2S)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carbohydrazide
CID 7091030
N,N-diphenylaniline;10H-phenoxazine
CID 174810342
(2S)-3'-(1-hydroxyethylidene)-6'-methylspiro[3H-1,3-benzoxazole-2,4'-pyran]-2'-one
CID 98115909
[(2S)-2-tert-butyl-4-oxo-3,5-dihydro-2H-1,5-benzoxazepin-3-yl] carbamate
CID 142799266
methyl 2-(3H-1,3-benzoxazol-2-ylidene)-2-cyanoacetate
CID 6822789
10-deuteriophenoxazine
CID 138396006
N-(4-fluorophenyl)-3-oxo-4H-1,4-benzoxazine-2-carboxamide
CID 53010175
2-(4-fluorophenyl)-N-(6-oxo-5H-benzo[b][1,4]benzoxazepin-8-yl)acetamide
CID 40947389

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-4H-1,4-benzoxazine-2-carboxamide?
The IUPAC name of 3-fluoro-4H-1,4-benzoxazine-2-carboxamide (CID 142742316) is 3-fluoro-4H-1,4-benzoxazine-2-carboxamide.
What is the SMILES notation for 3-fluoro-4H-1,4-benzoxazine-2-carboxamide?
The canonical SMILES for 3-fluoro-4H-1,4-benzoxazine-2-carboxamide is NC(=O)C1=C(F)Nc2ccccc2O1.
What is the InChIKey of 3-fluoro-4H-1,4-benzoxazine-2-carboxamide?
The InChIKey is TVLASTKHJRUSJK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7FN2O2/c10-8-7(9(11)13)14-6-4-2-1-3-5(6)12-8/h1-4,12H,(H2,11,13).
What are the key properties of 3-fluoro-4H-1,4-benzoxazine-2-carboxamide?
3-fluoro-4H-1,4-benzoxazine-2-carboxamide has a molecular weight of 194.17 g/mol, XLogP of 1.11, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-4H-1,4-benzoxazine-2-carboxamide is sourced from PubChem (CID 142742316), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).