5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one

C11H10N2O3 — CID 90053957

IUPAC5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)C1CNC1
InChIInChI=1S/C11H10N2O3/c14-10(7-4-12-5-7)6-1-2-9-8(3-6)13-11(15)16-9/h1-3,7,12H,4-5H2,(H,13,15)
InChIKeyXPVZLRHXDRZKAL-UHFFFAOYSA-N
MW218.21 g/mol
LogP0.52
Rot. Bonds2

About 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one

5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one (PubChem CID 90053957) has the molecular formula C11H10N2O3 and a molecular weight of 218.21 g/mol. Its IUPAC name is 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
PubChem CID90053957
Molecular FormulaC11H10N2O3
Molecular Weight218.21 g/mol
Exact Mass218.07
IUPAC Name5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one
SMILESO=C(c1ccc2oc(=O)[nH]c2c1)C1CNC1
InChIInChI=1S/C11H10N2O3/c14-10(7-4-12-5-7)6-1-2-9-8(3-6)13-11(15)16-9/h1-3,7,12H,4-5H2,(H,13,15)
InChIKeyXPVZLRHXDRZKAL-UHFFFAOYSA-N
XLogP0.52
TPSA75.10 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500218.21
LogP ≤ 50.52
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

5-(2-bromo-2-chloroacetyl)-3H-1,3-benzoxazol-2-one
CID 116863919
5-(piperazine-1-carbonyl)-3H-1,3-benzoxazol-2-one
CID 82062834
2-oxo-3H-1,3-benzoxazole-5-carbohydrazide
CID 116843327
6-(oxolane-3-carbonyl)-3H-1,3-benzoxazol-2-one
CID 61273175
1-[(2-oxo-3H-1,3-benzoxazole-5-carbonyl)amino]cyclohexane-1-carboxylic acid
CID 67180461
5-[4-(4-fluorobenzoyl)piperazine-1-carbonyl]-3H-1,3-benzoxazol-2-one
CID 110802394
5-[2-(4,5-dihydro-1,3-oxazol-2-yl)acetyl]-3H-1,3-benzoxazol-2-one
CID 116826348
5-(2-pyrrolidin-2-ylacetyl)-3H-1,3-benzoxazol-2-one
CID 116917021
N-[(2-oxo-3H-1,3-benzoxazol-5-yl)methyl]cyclopropanecarboxamide
CID 110786705
5-(3-amino-3-methylbutanoyl)-3H-1,3-benzoxazol-2-one
CID 116915773
N-[2-(2-oxo-3H-1,3-benzoxazol-5-yl)ethyl]cyclopropanecarboxamide
CID 110665279
4-amino-N-(2-oxo-3H-1,3-benzoxazol-5-yl)cyclohexane-1-carboxamide
CID 60850506

Frequently Asked Questions

What is the IUPAC name of 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one?
The IUPAC name of 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one (CID 90053957) is 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one.
What is the SMILES notation for 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one?
The canonical SMILES for 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one is O=C(c1ccc2oc(=O)[nH]c2c1)C1CNC1.
What is the InChIKey of 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one?
The InChIKey is XPVZLRHXDRZKAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10N2O3/c14-10(7-4-12-5-7)6-1-2-9-8(3-6)13-11(15)16-9/h1-3,7,12H,4-5H2,(H,13,15).
What are the key properties of 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one?
5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one has a molecular weight of 218.21 g/mol, XLogP of 0.52, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(azetidine-3-carbonyl)-3H-1,3-benzoxazol-2-one is sourced from PubChem (CID 90053957), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).