methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate

C10H8ClNO5 — CID 139653229

IUPACmethyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1c(O)c(Cl)cc2c1OCC(=O)N2
InChIInChI=1S/C10H8ClNO5/c1-16-10(15)7-8(14)4(11)2-5-9(7)17-3-6(13)12-5/h2,14H,3H2,1H3,(H,12,13)
InChIKeyBYSJCXSLLJHCKU-UHFFFAOYSA-N
MW257.63 g/mol
LogP1.16
Rot. Bonds1

About methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate

methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate (PubChem CID 139653229) has the molecular formula C10H8ClNO5 and a molecular weight of 257.63 g/mol. Its IUPAC name is methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate.

Molecular Properties

Compound Namemethyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate
PubChem CID139653229
Molecular FormulaC10H8ClNO5
Molecular Weight257.63 g/mol
Exact Mass257.01
IUPAC Namemethyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate
SMILESCOC(=O)c1c(O)c(Cl)cc2c1OCC(=O)N2
InChIInChI=1S/C10H8ClNO5/c1-16-10(15)7-8(14)4(11)2-5-9(7)17-3-6(13)12-5/h2,14H,3H2,1H3,(H,12,13)
InChIKeyBYSJCXSLLJHCKU-UHFFFAOYSA-N
XLogP1.16
TPSA84.86 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.63
LogP ≤ 51.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

8-chloro-6-methyl-4H-1,4-benzoxazin-3-one
CID 84667909
6,8-dichloro-4H-1,4-benzoxazin-3-one
CID 50878739
6-chloro-8-methoxy-4H-1,4-benzoxazin-3-one
CID 131059533
N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)-5-oxopyrrolidine-2-carboxamide
CID 110744799
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(methylamino)acetamide
CID 43705165
dimethyl 3-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)-2,6-dihydro-1,3-oxazine-4,5-dicarboxylate
CID 168632378
methyl 3-methyl-4-[2-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)ethenyl]benzoate
CID 68980330
N-(3-chloro-4-methoxyphenyl)-3-oxo-4H-1,4-benzoxazine-8-carboxamide
CID 110701599
dimethyl 1-(8-methyl-3-oxo-4H-1,4-benzoxazin-6-yl)azepine-2,3-dicarboxylate
CID 168646897
2-methoxy-N-(6-methyl-3-oxo-4H-1,4-benzoxazin-8-yl)benzamide
CID 110729632
1-(1-azabicyclo[2.2.2]octan-3-yl)-3-(8-chloro-3-oxo-4H-1,4-benzoxazin-6-yl)urea
CID 72917249
N-(6-chloro-3-oxo-4H-1,4-benzoxazin-7-yl)-2-(2-methoxyethylamino)acetamide
CID 79272383

Frequently Asked Questions

What is the IUPAC name of methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate?
The IUPAC name of methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate (CID 139653229) is methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate.
What is the SMILES notation for methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate?
The canonical SMILES for methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate is COC(=O)c1c(O)c(Cl)cc2c1OCC(=O)N2.
What is the InChIKey of methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate?
The InChIKey is BYSJCXSLLJHCKU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClNO5/c1-16-10(15)7-8(14)4(11)2-5-9(7)17-3-6(13)12-5/h2,14H,3H2,1H3,(H,12,13).
What are the key properties of methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate?
methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate has a molecular weight of 257.63 g/mol, XLogP of 1.16, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 6-chloro-7-hydroxy-3-oxo-4H-1,4-benzoxazine-8-carboxylate is sourced from PubChem (CID 139653229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).