ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate

C12H12N2O6 — CID 10869676

IUPACethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C12H12N2O6/c1-3-19-11(16)12(2)10(15)13-8-5-4-7(14(17)18)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,13,15)
InChIKeyJFDLUXBCPNBWPZ-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.25
Rot. Bonds3

About ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate

ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate (PubChem CID 10869676) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate.

Molecular Properties

Compound Nameethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
PubChem CID10869676
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Nameethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate
SMILESCCOC(=O)C1(C)Oc2cc([N+](=O)[O-])ccc2NC1=O
InChIInChI=1S/C12H12N2O6/c1-3-19-11(16)12(2)10(15)13-8-5-4-7(14(17)18)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,13,15)
InChIKeyJFDLUXBCPNBWPZ-UHFFFAOYSA-N
XLogP1.25
TPSA107.77 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-ethoxycarbonyl-5-nitro-1,3-benzodioxole-2-carboxylic acid
CID 66929592
ethyl (2R)-7-(butylsulfonylamino)-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97458335
ethyl (2S)-7-[(2,3-difluorobenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457841
ethyl (2R)-7-[(2-methoxybenzoyl)amino]-2-methyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 97457860
N-cyclopropyl-2-methyl-7-nitro-3-oxo-N-(piperidine-3-carbonyl)-4H-1,4-benzoxazine-2-carboxamide
CID 91953736
ethyl (3S,3'S,4'E)-4'-ethylidene-1',3'-dimethyl-5-nitro-2-oxospiro[1H-indole-3,2'-pyrrolidine]-3'-carboxylate
CID 132502967
ethyl 6'-amino-2'-cyano-5'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 23768769
methyl (2R)-2,6-dimethyl-3-oxo-4H-1,4-benzoxazine-2-carboxylate
CID 10944406
ethyl (2E)-2-(6-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate;ethyl (2E)-2-(7-nitro-3-oxo-1,4-dihydroquinoxalin-2-ylidene)acetate
CID 11979462
diethyl 3-nitro-6,11-dioxobenzo[b]xanthene-12,12-dicarboxylate
CID 100953904
ethyl (3S)-6'-amino-5'-cyano-2'-methyl-5-nitro-2-oxospiro[1H-indole-3,4'-pyran]-3'-carboxylate
CID 7124924
ethyl 3,5-dimethyl-4-[(E)-(5-nitro-2-oxo-1H-indol-3-ylidene)methyl]-1H-pyrrole-2-carboxylate
CID 15984069

Frequently Asked Questions

What is the IUPAC name of ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The IUPAC name of ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate (CID 10869676) is ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate.
What is the SMILES notation for ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The canonical SMILES for ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate is CCOC(=O)C1(C)Oc2cc([N+](=O)[O-])ccc2NC1=O.
What is the InChIKey of ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
The InChIKey is JFDLUXBCPNBWPZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-3-19-11(16)12(2)10(15)13-8-5-4-7(14(17)18)6-9(8)20-12/h4-6H,3H2,1-2H3,(H,13,15).
What are the key properties of ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate?
ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate has a molecular weight of 280.24 g/mol, XLogP of 1.25, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2-methyl-7-nitro-3-oxo-4H-1,4-benzoxazine-2-carboxylate is sourced from PubChem (CID 10869676), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).