2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid

C12H11N3O7 — CID 39067993

IUPAC2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H11N3O7/c16-10(13-4-11(17)18)5-14-6-12(19)22-9-3-7(15(20)21)1-2-8(9)14/h1-3H,4-6H2,(H,13,16)(H,17,18)
InChIKeyGRRSXMKFMPXUSH-UHFFFAOYSA-N
MW309.23 g/mol
LogP-0.48
Rot. Bonds5

About 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid

2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid (PubChem CID 39067993) has the molecular formula C12H11N3O7 and a molecular weight of 309.23 g/mol. Its IUPAC name is 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
PubChem CID39067993
Molecular FormulaC12H11N3O7
Molecular Weight309.23 g/mol
Exact Mass309.06
IUPAC Name2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid
SMILESO=C(O)CNC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21
InChIInChI=1S/C12H11N3O7/c16-10(13-4-11(17)18)5-14-6-12(19)22-9-3-7(15(20)21)1-2-8(9)14/h1-3H,4-6H2,(H,13,16)(H,17,18)
InChIKeyGRRSXMKFMPXUSH-UHFFFAOYSA-N
XLogP-0.48
TPSA139.08 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.23
LogP ≤ 5-0.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

N-(4-bromophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060476
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(2,4,5-trichlorophenyl)acetamide
CID 39060542
N-[(2-methoxyphenyl)methyl]-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39068067
2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)-N-(4-propan-2-ylphenyl)acetamide
CID 39060417
N-(3-acetamidophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060511
N-(5-methyl-2-pyridinyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060609
N-(2-methoxy-5-nitrophenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060413
N-(5-methyl-1,3,4-thiadiazol-2-yl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39069829
7-nitro-4-(2-oxo-2-piperidin-1-ylethyl)-3H-1,4-benzoxazin-2-one
CID 39069424
N-(2-methoxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060500
N-(5-ethylsulfonyl-2-hydroxyphenyl)-2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetamide
CID 39060509
methyl 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]benzoate
CID 39060441

Frequently Asked Questions

What is the IUPAC name of 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
The IUPAC name of 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid (CID 39067993) is 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid.
What is the SMILES notation for 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
The canonical SMILES for 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid is O=C(O)CNC(=O)CN1CC(=O)Oc2cc([N+](=O)[O-])ccc21.
What is the InChIKey of 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
The InChIKey is GRRSXMKFMPXUSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11N3O7/c16-10(13-4-11(17)18)5-14-6-12(19)22-9-3-7(15(20)21)1-2-8(9)14/h1-3H,4-6H2,(H,13,16)(H,17,18).
What are the key properties of 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid?
2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid has a molecular weight of 309.23 g/mol, XLogP of -0.48, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[2-(7-nitro-2-oxo-3H-1,4-benzoxazin-4-yl)acetyl]amino]acetic acid is sourced from PubChem (CID 39067993), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).