6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one

C15H12N2O3 — CID 24835581

IUPAC6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(/C(Cc3ccccc3)=N/O)cc2o1
InChIInChI=1S/C15H12N2O3/c18-15-16-12-7-6-11(9-14(12)20-15)13(17-19)8-10-4-2-1-3-5-10/h1-7,9,19H,8H2,(H,16,18)/b17-13+
InChIKeyGHRGXEQBXYSZOF-GHRIWEEISA-N
MW268.27 g/mol
LogP2.54
Rot. Bonds3

About 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one

6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one (PubChem CID 24835581) has the molecular formula C15H12N2O3 and a molecular weight of 268.27 g/mol. Its IUPAC name is 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one
PubChem CID24835581
Molecular FormulaC15H12N2O3
Molecular Weight268.27 g/mol
Exact Mass268.08
IUPAC Name6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one
SMILESO=c1[nH]c2ccc(/C(Cc3ccccc3)=N/O)cc2o1
InChIInChI=1S/C15H12N2O3/c18-15-16-12-7-6-11(9-14(12)20-15)13(17-19)8-10-4-2-1-3-5-10/h1-7,9,19H,8H2,(H,16,18)/b17-13+
InChIKeyGHRGXEQBXYSZOF-GHRIWEEISA-N
XLogP2.54
TPSA78.59 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.27
LogP ≤ 52.54
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

6-[4-(2-phenylacetyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110400141
6-[2-(4-benzylpiperazin-1-yl)acetyl]-3H-1,3-benzoxazol-2-one;hydrochloride
CID 53387984
(NZ)-N-[1-(4-fluorophenyl)-2-phenylethylidene]hydroxylamine
CID 22277781
benzyl 4-(2-oxo-3H-1,3-benzoxazole-6-carbonyl)piperazine-1-carboxylate
CID 110400161
2,2-dimethyl-3-oxo-3-(2-oxo-3H-1,3-benzoxazol-6-yl)propanoic acid
CID 116918130
6-(3-chloropropanoyl)-3H-1,3-benzoxazol-2-one
CID 11790876
2-[3-[[(2-oxo-3H-1,3-benzoxazol-6-yl)sulfonylamino]methyl]phenyl]acetic acid
CID 167864480
4-(2-oxo-3H-1,3-benzoxazol-6-yl)benzoic acid
CID 22730479
6-(2,2-dibromoacetyl)-3H-1,3-benzoxazol-2-one
CID 116827127
N-[(2-benzyl-1H-indol-5-yl)methyl]-2-oxo-3H-1,3-benzoxazole-6-carboxamide
CID 76853916
1-benzyl-3-(2-oxo-3H-1,3-benzoxazol-6-yl)urea
CID 110411881
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]-2-phenylacetamide
CID 110786737

Frequently Asked Questions

What is the IUPAC name of 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one?
The IUPAC name of 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one (CID 24835581) is 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one is O=c1[nH]c2ccc(/C(Cc3ccccc3)=N/O)cc2o1.
What is the InChIKey of 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one?
The InChIKey is GHRGXEQBXYSZOF-GHRIWEEISA-N. The full InChI is InChI=1S/C15H12N2O3/c18-15-16-12-7-6-11(9-14(12)20-15)13(17-19)8-10-4-2-1-3-5-10/h1-7,9,19H,8H2,(H,16,18)/b17-13+.
What are the key properties of 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one?
6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one has a molecular weight of 268.27 g/mol, XLogP of 2.54, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(E)-C-benzyl-N-hydroxycarbonimidoyl]-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 24835581), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).