methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate

C16H10N2O6 — CID 102242119

IUPACmethyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C16H10N2O6/c1-23-15(19)11-5-3-2-4-10(11)14-17-13-7-6-9(18(21)22)8-12(13)16(20)24-14/h2-8H,1H3
InChIKeyMKUYJHZCQKLCCV-UHFFFAOYSA-N
MW326.26 g/mol
LogP2.55
Rot. Bonds3

About methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate

methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate (PubChem CID 102242119) has the molecular formula C16H10N2O6 and a molecular weight of 326.26 g/mol. Its IUPAC name is methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate.

Molecular Properties

Compound Namemethyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
PubChem CID102242119
Molecular FormulaC16H10N2O6
Molecular Weight326.26 g/mol
Exact Mass326.05
IUPAC Namemethyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate
SMILESCOC(=O)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2c(=O)o1
InChIInChI=1S/C16H10N2O6/c1-23-15(19)11-5-3-2-4-10(11)14-17-13-7-6-9(18(21)22)8-12(13)16(20)24-14/h2-8H,1H3
InChIKeyMKUYJHZCQKLCCV-UHFFFAOYSA-N
XLogP2.55
TPSA112.54 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.26
LogP ≤ 52.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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

2-(2-methylphenyl)-6-nitro-3,1-benzoxazin-4-one
CID 10016605
methyl 2-(3-nitrophenyl)benzoate
CID 11708670
methyl 2-(4-nitrophenyl)-1,3-benzoxazole-7-carboxylate
CID 12000588
2-(4-imino-6-nitro-3,1-benzoxazin-2-yl)phenol
CID 135511712
2-methoxycarbonyl-5-nitrobenzoic acid
CID 13221841
methyl 3-nitronaphthalene-1-carboxylate;3-nitronaphthalene-1-carboxylic acid
CID 160751815
2-methyl-3-nitro-N-[2-(6-nitro-1,3-benzoxazol-2-yl)phenyl]benzamide
CID 5049639
1,3-dinitrobenzene;methyl benzoate
CID 174443884
2-methyl-6-nitroquinoline-4-carboxylic acid
CID 16637250
2-(5-methoxy-2-nitrophenyl)-3,1-benzoxazin-4-one
CID 46189780
2-(2,3-dimethoxyphenyl)-6-nitro-1,3-benzoxazole
CID 91684001
methyl 2-methoxy-4-nitrobenzoate
CID 10798535

Frequently Asked Questions

What is the IUPAC name of methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate?
The IUPAC name of methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate (CID 102242119) is methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate.
What is the SMILES notation for methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate?
The canonical SMILES for methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate is COC(=O)c1ccccc1-c1nc2ccc([N+](=O)[O-])cc2c(=O)o1.
What is the InChIKey of methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate?
The InChIKey is MKUYJHZCQKLCCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10N2O6/c1-23-15(19)11-5-3-2-4-10(11)14-17-13-7-6-9(18(21)22)8-12(13)16(20)24-14/h2-8H,1H3.
What are the key properties of methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate?
methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate has a molecular weight of 326.26 g/mol, XLogP of 2.55, 3 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(6-nitro-4-oxo-3,1-benzoxazin-2-yl)benzoate is sourced from PubChem (CID 102242119), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).