(4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid

C11H9N3O5 — CID 54435683

IUPAC(4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1cnco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O5/c15-11(16)13(6-10-5-12-7-19-10)8-1-3-9(4-2-8)14(17)18/h1-5,7H,6H2,(H,15,16)
InChIKeyWKOHQLHMZUSGCX-UHFFFAOYSA-N
MW263.21 g/mol
LogP2.27
Rot. Bonds4

About (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid

(4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid (PubChem CID 54435683) has the molecular formula C11H9N3O5 and a molecular weight of 263.21 g/mol. Its IUPAC name is (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid.

Molecular Properties

Compound Name(4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid
PubChem CID54435683
Molecular FormulaC11H9N3O5
Molecular Weight263.21 g/mol
Exact Mass263.05
IUPAC Name(4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid
SMILESO=C(O)N(Cc1cnco1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C11H9N3O5/c15-11(16)13(6-10-5-12-7-19-10)8-1-3-9(4-2-8)14(17)18/h1-5,7H,6H2,(H,15,16)
InChIKeyWKOHQLHMZUSGCX-UHFFFAOYSA-N
XLogP2.27
TPSA109.71 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.21
LogP ≤ 52.27
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'}

Analyze (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid?
The IUPAC name of (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid (CID 54435683) is (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid.
What is the SMILES notation for (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid?
The canonical SMILES for (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid is O=C(O)N(Cc1cnco1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid?
The InChIKey is WKOHQLHMZUSGCX-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O5/c15-11(16)13(6-10-5-12-7-19-10)8-1-3-9(4-2-8)14(17)18/h1-5,7H,6H2,(H,15,16).
What are the key properties of (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid?
(4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid has a molecular weight of 263.21 g/mol, XLogP of 2.27, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (4-nitrophenyl)-(1,3-oxazol-5-ylmethyl)carbamic acid is sourced from PubChem (CID 54435683), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).