2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

C12H12N2O6 — CID 82142713

IUPAC2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)COc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12N2O6/c1-2-8(12(16)17)13-9-4-3-7(14(18)19)5-10(9)20-6-11(13)15/h3-5,8H,2,6H2,1H3,(H,16,17)
InChIKeyWCCVZDDKPZTEIP-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.18
Rot. Bonds4

About 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid

2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (PubChem CID 82142713) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.

Molecular Properties

Compound Name2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
PubChem CID82142713
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
SMILESCCC(C(=O)O)N1C(=O)COc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H12N2O6/c1-2-8(12(16)17)13-9-4-3-7(14(18)19)5-10(9)20-6-11(13)15/h3-5,8H,2,6H2,1H3,(H,16,17)
InChIKeyWCCVZDDKPZTEIP-UHFFFAOYSA-N
XLogP1.18
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.18
H-Bond Donors ≤ 51
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

4-[4-(1-carboxypropyl)-3-oxo-1,4-benzoxazin-6-yl]-4-oxobutanoic acid
CID 82026250
7-nitro-4-[1-[3-(trifluoromethyl)phenyl]ethyl]-1,4-benzoxazin-3-one
CID 170748009
2-(5-amino-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82346034
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-[7-(hydroxymethyl)-3-oxo-1,4-benzoxazin-4-yl]propanoic acid
CID 82338465
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
4-methyl-8-nitro-5H-1,4-benzoxazepin-3-one
CID 175121181
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
CID 76940849
N,N-dimethyl-3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 11323826
methyl 3-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 43479529
4-methyl-4-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]pentanoic acid
CID 119204192
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
CID 82142593

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The IUPAC name of 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid (CID 82142713) is 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid.
What is the SMILES notation for 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The canonical SMILES for 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is CCC(C(=O)O)N1C(=O)COc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
The InChIKey is WCCVZDDKPZTEIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-2-8(12(16)17)13-9-4-3-7(14(18)19)5-10(9)20-6-11(13)15/h3-5,8H,2,6H2,1H3,(H,16,17).
What are the key properties of 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid?
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid has a molecular weight of 280.24 g/mol, XLogP of 1.18, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid is sourced from PubChem (CID 82142713), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).