4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid

C12H10N2O6 — CID 76940849

IUPAC4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O6/c15-11-7-20-10-4-3-8(14(18)19)6-9(10)13(11)5-1-2-12(16)17/h1-4,6H,5,7H2,(H,16,17)
InChIKeyYJDUJDNMSIMUMG-UHFFFAOYSA-N
MW278.22 g/mol
LogP0.96
Rot. Bonds4

About 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid

4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid (PubChem CID 76940849) has the molecular formula C12H10N2O6 and a molecular weight of 278.22 g/mol. Its IUPAC name is 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid.

Molecular Properties

Compound Name4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
PubChem CID76940849
Molecular FormulaC12H10N2O6
Molecular Weight278.22 g/mol
Exact Mass278.05
IUPAC Name4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid
SMILESO=C(O)C=CCN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H10N2O6/c15-11-7-20-10-4-3-8(14(18)19)6-9(10)13(11)5-1-2-12(16)17/h1-4,6H,5,7H2,(H,16,17)
InChIKeyYJDUJDNMSIMUMG-UHFFFAOYSA-N
XLogP0.96
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.22
LogP ≤ 50.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', '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

6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetonitrile
CID 14402878
4-(7-nitro-2-oxo-4,5-dihydro-3H-1-benzazepin-1-yl)but-2-enoic acid
CID 76940760
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
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
CID 9076666
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
(E)-4-(5-nitro-1,3-dioxoisoindol-2-yl)but-2-enoic acid
CID 62343912
4-(4-methoxybutyl)-6-nitro-1,4-benzoxazin-3-one
CID 58005522
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
1-[[2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetyl]amino]cycloheptane-1-carboxylic acid
CID 120538806

Frequently Asked Questions

What is the IUPAC name of 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid?
The IUPAC name of 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid (CID 76940849) is 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid.
What is the SMILES notation for 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid?
The canonical SMILES for 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid is O=C(O)C=CCN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid?
The InChIKey is YJDUJDNMSIMUMG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O6/c15-11-7-20-10-4-3-8(14(18)19)6-9(10)13(11)5-1-2-12(16)17/h1-4,6H,5,7H2,(H,16,17).
What are the key properties of 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid?
4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid has a molecular weight of 278.22 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)but-2-enoic acid is sourced from PubChem (CID 76940849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).