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

C12H12N2O6 — CID 43479529

IUPACmethyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O6/c1-19-12(16)4-5-13-9-6-8(14(17)18)2-3-10(9)20-7-11(13)15/h2-3,6H,4-5,7H2,1H3
InChIKeyVVLFAUSCQJDEGH-UHFFFAOYSA-N
MW280.24 g/mol
LogP0.88
Rot. Bonds4

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

methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate (PubChem CID 43479529) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate.

Molecular Properties

Compound Namemethyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
PubChem CID43479529
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Namemethyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
SMILESCOC(=O)CCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O6/c1-19-12(16)4-5-13-9-6-8(14(17)18)2-3-10(9)20-7-11(13)15/h2-3,6H,4-5,7H2,1H3
InChIKeyVVLFAUSCQJDEGH-UHFFFAOYSA-N
XLogP0.88
TPSA98.98 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 50.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-[2-[tert-butyl(dimethyl)silyl]oxyethyl]-6-nitro-1,4-benzoxazin-3-one
CID 58653174
methyl 4-(6-chloro-3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 43378369
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
4-[2-(ethylaminomethyl)prop-2-enyl]-6-nitro-1,4-benzoxazin-3-one
CID 103071991

Frequently Asked Questions

What is the IUPAC name of methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The IUPAC name of methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate (CID 43479529) is methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate.
What is the SMILES notation for methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The canonical SMILES for methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate is COC(=O)CCN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
The InChIKey is VVLFAUSCQJDEGH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-19-12(16)4-5-13-9-6-8(14(17)18)2-3-10(9)20-7-11(13)15/h2-3,6H,4-5,7H2,1H3.
What are the key properties of methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate?
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate has a molecular weight of 280.24 g/mol, XLogP of 0.88, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate is sourced from PubChem (CID 43479529), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).