2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide

C13H13N3O5 — CID 9076666

IUPAC2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H13N3O5/c1-2-5-14-12(17)7-15-10-6-9(16(19)20)3-4-11(10)21-8-13(15)18/h2-4,6H,1,5,7-8H2,(H,14,17)
InChIKeyDIVSTGYCGYWPGG-UHFFFAOYSA-N
MW291.26 g/mol
LogP0.62
Rot. Bonds5

About 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide

2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide (PubChem CID 9076666) has the molecular formula C13H13N3O5 and a molecular weight of 291.26 g/mol. Its IUPAC name is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide.

Molecular Properties

Compound Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
PubChem CID9076666
Molecular FormulaC13H13N3O5
Molecular Weight291.26 g/mol
Exact Mass291.09
IUPAC Name2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide
SMILESC=CCNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C13H13N3O5/c1-2-5-14-12(17)7-15-10-6-9(16(19)20)3-4-11(10)21-8-13(15)18/h2-4,6H,1,5,7-8H2,(H,14,17)
InChIKeyDIVSTGYCGYWPGG-UHFFFAOYSA-N
XLogP0.62
TPSA101.78 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.26
LogP ≤ 50.62
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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

N-[2-(methylamino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide;hydrochloride
CID 119500668
N-(3-methylbutyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 36663901
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylacetamide
CID 17416345
N-[(4-acetamidophenyl)methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 24628961
N-[[4-[(dimethylamino)methyl]phenyl]methyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 8533458
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(3-phenylpropyl)acetamide
CID 35806835
6-nitro-4-(2-oxobutyl)-1,4-benzoxazin-3-one
CID 62040824
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(2-piperazin-1-ylethyl)acetamide;hydrochloride
CID 119445560
N-[2-(3-chlorophenyl)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 32814748
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-(piperidin-3-ylmethyl)acetamide
CID 119460633
N-[2-(N-ethyl-2-methylanilino)ethyl]-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 46478783
N-(3-fluorophenyl)-2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)acetamide
CID 9072356

Frequently Asked Questions

What is the IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
The IUPAC name of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide (CID 9076666) is 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide.
What is the SMILES notation for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
The canonical SMILES for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide is C=CCNC(=O)CN1C(=O)COc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
The InChIKey is DIVSTGYCGYWPGG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N3O5/c1-2-5-14-12(17)7-15-10-6-9(16(19)20)3-4-11(10)21-8-13(15)18/h2-4,6H,1,5,7-8H2,(H,14,17).
What are the key properties of 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide?
2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide has a molecular weight of 291.26 g/mol, XLogP of 0.62, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-nitro-3-oxo-1,4-benzoxazin-4-yl)-N-prop-2-enylacetamide is sourced from PubChem (CID 9076666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).