[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

C13H14FN3O5 — CID 121468464

IUPAC[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESCCC1(c2cc([N+](=O)[O-])ccc2F)CCOC(NC(=O)O)=N1
InChIInChI=1S/C13H14FN3O5/c1-2-13(5-6-22-11(16-13)15-12(18)19)9-7-8(17(20)21)3-4-10(9)14/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,18,19)
InChIKeyDHKLNFGTKVMEBT-UHFFFAOYSA-N
MW311.27 g/mol
LogP2.38
Rot. Bonds3

About [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid

[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (PubChem CID 121468464) has the molecular formula C13H14FN3O5 and a molecular weight of 311.27 g/mol. Its IUPAC name is [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.

Molecular Properties

Compound Name[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
PubChem CID121468464
Molecular FormulaC13H14FN3O5
Molecular Weight311.27 g/mol
Exact Mass311.09
IUPAC Name[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid
SMILESCCC1(c2cc([N+](=O)[O-])ccc2F)CCOC(NC(=O)O)=N1
InChIInChI=1S/C13H14FN3O5/c1-2-13(5-6-22-11(16-13)15-12(18)19)9-7-8(17(20)21)3-4-10(9)14/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,18,19)
InChIKeyDHKLNFGTKVMEBT-UHFFFAOYSA-N
XLogP2.38
TPSA114.06 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.27
LogP ≤ 52.38
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

[3-(2-fluoro-5-nitrophenyl)-2-(2-hydroxyethyl)-3,6,6-trimethyl-1,1-dioxo-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301201
[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-1,1-dihydroxy-2-(2-hydroxyethyl)-3,6,6-trimethyl-2H-1,4-thiazin-5-yl]carbamic acid
CID 121266581
(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4,4a,6,7-tetrahydrofuro[3,2-d][1,3]oxazin-2-amine
CID 118399203
[(2S,3R)-3-(2-fluoro-5-nitrophenyl)-1,1-dihydroxy-3,6,6-trimethyl-2-prop-2-enyl-2H-1,4-thiazin-5-yl]carbamic acid
CID 90301323
N-(2-fluoro-5-nitrophenyl)butanamide
CID 909497
1-(2-fluoro-5-nitrophenyl)-3-methylcyclohexane-1,3-dicarboxylic acid
CID 150526681
tert-butyl N-[(4S)-4-(5-bromo-2-fluorophenyl)-4-(2,2,2-trifluoroethoxymethyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamate
CID 135140590
(4S)-4-(2-fluoro-5-nitrophenyl)-4-methyl-6-propan-2-ylidene-5H-1,3-thiazin-2-amine
CID 58376988
4-amino-6-nitro-2,3-dihydrochromene-4-carboxylic acid
CID 82046102
tert-butyl N-[4-(2-fluoro-5-nitrophenyl)-4-methyl-6,7-dihydro-5H-cyclopenta[e][1,3]thiazin-2-yl]carbamate
CID 70915925
tert-butyl N-[(4aR,7aR)-7a-(2-fluoro-5-nitrophenyl)-4a-methyl-4,5,6,7-tetrahydrocyclopenta[d][1,3]thiazin-2-yl]carbamate
CID 163742586
N-[(4aR,5S,8aS)-8a-(2-fluoro-5-nitrophenyl)-5-methyl-4a,5,6,8-tetrahydro-4H-pyrano[3,4-d][1,3]thiazin-2-yl]benzamide
CID 68589859

Frequently Asked Questions

What is the IUPAC name of [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The IUPAC name of [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid (CID 121468464) is [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid.
What is the SMILES notation for [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The canonical SMILES for [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is CCC1(c2cc([N+](=O)[O-])ccc2F)CCOC(NC(=O)O)=N1.
What is the InChIKey of [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
The InChIKey is DHKLNFGTKVMEBT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14FN3O5/c1-2-13(5-6-22-11(16-13)15-12(18)19)9-7-8(17(20)21)3-4-10(9)14/h3-4,7H,2,5-6H2,1H3,(H,15,16)(H,18,19).
What are the key properties of [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid?
[4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid has a molecular weight of 311.27 g/mol, XLogP of 2.38, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-ethyl-4-(2-fluoro-5-nitrophenyl)-5,6-dihydro-1,3-oxazin-2-yl]carbamic acid is sourced from PubChem (CID 121468464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).