4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid

C12H12N2O6 — CID 62213269

IUPAC4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid
SMILESCC(CCC(=O)O)n1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O6/c1-7(2-5-11(15)16)13-9-6-8(14(18)19)3-4-10(9)20-12(13)17/h3-4,6-7H,2,5H2,1H3,(H,15,16)
InChIKeyNGLRTSSSHCTCPT-UHFFFAOYSA-N
MW280.24 g/mol
LogP1.93
Rot. Bonds5

About 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid

4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid (PubChem CID 62213269) has the molecular formula C12H12N2O6 and a molecular weight of 280.24 g/mol. Its IUPAC name is 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid.

Molecular Properties

Compound Name4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid
PubChem CID62213269
Molecular FormulaC12H12N2O6
Molecular Weight280.24 g/mol
Exact Mass280.07
IUPAC Name4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid
SMILESCC(CCC(=O)O)n1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C12H12N2O6/c1-7(2-5-11(15)16)13-9-6-8(14(18)19)3-4-10(9)20-12(13)17/h3-4,6-7H,2,5H2,1H3,(H,15,16)
InChIKeyNGLRTSSSHCTCPT-UHFFFAOYSA-N
XLogP1.93
TPSA115.58 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.24
LogP ≤ 51.93
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanehydrazide
CID 63579033
5-nitro-3-(3-oxobutan-2-yl)-1,3-benzoxazol-2-one
CID 62025249
4-(6-nitroindazol-1-yl)pentanoic acid
CID 62215418
5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-methyl-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)-N-(1-phenylethyl)acetamide
CID 43055048
5-nitro-3-(4-oxohexyl)-1,3-benzoxazol-2-one
CID 106801710
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
CID 63578672
N-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]methanesulfonamide
CID 86851415
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633

Frequently Asked Questions

What is the IUPAC name of 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid?
The IUPAC name of 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid (CID 62213269) is 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid.
What is the SMILES notation for 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid?
The canonical SMILES for 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid is CC(CCC(=O)O)n1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid?
The InChIKey is NGLRTSSSHCTCPT-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12N2O6/c1-7(2-5-11(15)16)13-9-6-8(14(18)19)3-4-10(9)20-12(13)17/h3-4,6-7H,2,5H2,1H3,(H,15,16).
What are the key properties of 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid?
4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid has a molecular weight of 280.24 g/mol, XLogP of 1.93, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanoic acid is sourced from PubChem (CID 62213269), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).