2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide

C9H8N4O5 — CID 63578672

IUPAC2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
SMILESNNC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H8N4O5/c10-11-8(14)4-12-6-3-5(13(16)17)1-2-7(6)18-9(12)15/h1-3H,4,10H2,(H,11,14)
InChIKeyRQCGELMIRMPSJW-UHFFFAOYSA-N
MW252.19 g/mol
LogP-0.51
Rot. Bonds3

About 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide

2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide (PubChem CID 63578672) has the molecular formula C9H8N4O5 and a molecular weight of 252.19 g/mol. Its IUPAC name is 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide.

Molecular Properties

Compound Name2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
PubChem CID63578672
Molecular FormulaC9H8N4O5
Molecular Weight252.19 g/mol
Exact Mass252.05
IUPAC Name2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide
SMILESNNC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21
InChIInChI=1S/C9H8N4O5/c10-11-8(14)4-12-6-3-5(13(16)17)1-2-7(6)18-9(12)15/h1-3H,4,10H2,(H,11,14)
InChIKeyRQCGELMIRMPSJW-UHFFFAOYSA-N
XLogP-0.51
TPSA133.40 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.19
LogP ≤ 5-0.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyl_hydrazine', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', '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

5-nitro-3-(2-oxobutyl)-1,3-benzoxazol-2-one
CID 62040396
N-(2-fluoro-5-nitrophenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353920
N-(2,6-diethylphenyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 32892125
N-(2-methylpropylcarbamoyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35354487
N-(furan-2-ylmethyl)-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 35353534
N-[1-(4-bromophenyl)ethyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 43056633
N-[(3-methylthiophen-2-yl)methyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 87019557
N-[2-methyl-1-(4-propan-2-ylphenyl)propyl]-2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetamide
CID 42948686
5-nitro-3-[3-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)propyl]-1,3-benzoxazol-2-one
CID 86964767
4-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)pentanehydrazide
CID 63579033
3-(2-morpholin-4-yl-2-oxoethyl)-5-nitro-1,3-benzoxazol-2-one
CID 35353500
3-[2-(1-adamantyl)-2-oxoethyl]-5-nitro-1,3-benzoxazol-2-one
CID 39538205

Frequently Asked Questions

What is the IUPAC name of 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide?
The IUPAC name of 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide (CID 63578672) is 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide.
What is the SMILES notation for 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide?
The canonical SMILES for 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide is NNC(=O)Cn1c(=O)oc2ccc([N+](=O)[O-])cc21.
What is the InChIKey of 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide?
The InChIKey is RQCGELMIRMPSJW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8N4O5/c10-11-8(14)4-12-6-3-5(13(16)17)1-2-7(6)18-9(12)15/h1-3H,4,10H2,(H,11,14).
What are the key properties of 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide?
2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide has a molecular weight of 252.19 g/mol, XLogP of -0.51, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(5-nitro-2-oxo-1,3-benzoxazol-3-yl)acetohydrazide is sourced from PubChem (CID 63578672), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).