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

C13H14N2O6 — CID 82142593

IUPAC2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
SMILESCC(C)C1Oc2cc([N+](=O)[O-])ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C13H14N2O6/c1-7(2)12-13(18)14(6-11(16)17)9-4-3-8(15(19)20)5-10(9)21-12/h3-5,7,12H,6H2,1-2H3,(H,16,17)
InChIKeyFAVRKUHLORABCZ-UHFFFAOYSA-N
MW294.26 g/mol
LogP1.43
Rot. Bonds4

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

2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid (PubChem CID 82142593) has the molecular formula C13H14N2O6 and a molecular weight of 294.26 g/mol. Its IUPAC name is 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid.

Molecular Properties

Compound Name2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
PubChem CID82142593
Molecular FormulaC13H14N2O6
Molecular Weight294.26 g/mol
Exact Mass294.09
IUPAC Name2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid
SMILESCC(C)C1Oc2cc([N+](=O)[O-])ccc2N(CC(=O)O)C1=O
InChIInChI=1S/C13H14N2O6/c1-7(2)12-13(18)14(6-11(16)17)9-4-3-8(15(19)20)5-10(9)21-12/h3-5,7,12H,6H2,1-2H3,(H,16,17)
InChIKeyFAVRKUHLORABCZ-UHFFFAOYSA-N
XLogP1.43
TPSA109.98 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.26
LogP ≤ 51.43
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-(2-aminoethyl)-7-nitro-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82142332
2-[7-(aminomethyl)-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl]acetohydrazide
CID 82338623
4-(2-aminobutyl)-2-methyl-7-nitro-1,4-benzoxazin-3-one
CID 82143170
2-(6-amino-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)-N,N-dimethylacetamide
CID 82022094
7-(hydroxymethyl)-4-(3-methylbutyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338610
7-(hydroxymethyl)-4-(methoxymethyl)-2-propan-2-yl-1,4-benzoxazin-3-one
CID 82338612
methyl 2-[(2S)-6-nitro-3-oxo-2-phenyl-1,4-benzoxazin-4-yl]acetate
CID 28561226
2-(7-nitro-3-oxo-1,4-benzoxazin-4-yl)butanoic acid
CID 82142713
N-(2-methoxyethyl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 3224997
2-(2-hydroxyethyl)-7-nitro-4-[(2-nitrophenyl)methyl]-1,4-benzoxazin-3-one
CID 54320407
N-(1,3-benzodioxol-5-yl)-2-(3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetamide
CID 43816330
2-(3-amino-5-nitro-2-oxo-3H-indol-1-yl)-N-propylacetamide
CID 43254947

Frequently Asked Questions

What is the IUPAC name of 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid?
The IUPAC name of 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid (CID 82142593) is 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid.
What is the SMILES notation for 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid?
The canonical SMILES for 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid is CC(C)C1Oc2cc([N+](=O)[O-])ccc2N(CC(=O)O)C1=O.
What is the InChIKey of 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid?
The InChIKey is FAVRKUHLORABCZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14N2O6/c1-7(2)12-13(18)14(6-11(16)17)9-4-3-8(15(19)20)5-10(9)21-12/h3-5,7,12H,6H2,1-2H3,(H,16,17).
What are the key properties of 2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid?
2-(7-nitro-3-oxo-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid has a molecular weight of 294.26 g/mol, XLogP of 1.43, 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-2-propan-2-yl-1,4-benzoxazin-4-yl)acetic acid is sourced from PubChem (CID 82142593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).