4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one

C8H5NO3 — CID 123564318

IUPAC4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one
SMILESO=C=C1C=CC=C2OC(=O)NC12
InChIInChI=1S/C8H5NO3/c10-4-5-2-1-3-6-7(5)9-8(11)12-6/h1-3,7H,(H,9,11)
InChIKeyNLYKHTXPRKHWTM-UHFFFAOYSA-N
MW163.13 g/mol
LogP0.31
Rot. Bonds

About 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one

4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one (PubChem CID 123564318) has the molecular formula C8H5NO3 and a molecular weight of 163.13 g/mol. Its IUPAC name is 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one.

Molecular Properties

Compound Name4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one
PubChem CID123564318
Molecular FormulaC8H5NO3
Molecular Weight163.13 g/mol
Exact Mass163.03
IUPAC Name4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one
SMILESO=C=C1C=CC=C2OC(=O)NC12
InChIInChI=1S/C8H5NO3/c10-4-5-2-1-3-6-7(5)9-8(11)12-6/h1-3,7H,(H,9,11)
InChIKeyNLYKHTXPRKHWTM-UHFFFAOYSA-N
XLogP0.31
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500163.13
LogP ≤ 50.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3a,4-dihydro-3H-1,3-benzoxazol-2-one
CID 20497032
4-Cyclohexa-1,5-dien-1-yl-1,3-oxazolidin-2-one
CID 123859347
(4R)-4-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-oxazolidin-2-one;molecular hydrogen
CID 164604661
4-Selanylidene-3,3a-dihydro-1,3-benzoxazol-2-one
CID 176341866
(4R)-4-[(3Z)-hexa-1,3,5-trien-2-yl]-1,3-oxazolidin-2-one
CID 164604662

Frequently Asked Questions

What is the IUPAC name of 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one?
The IUPAC name of 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one (CID 123564318) is 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one.
What is the SMILES notation for 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one?
The canonical SMILES for 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one is O=C=C1C=CC=C2OC(=O)NC12.
What is the InChIKey of 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one?
The InChIKey is NLYKHTXPRKHWTM-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5NO3/c10-4-5-2-1-3-6-7(5)9-8(11)12-6/h1-3,7H,(H,9,11).
What are the key properties of 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one?
4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one has a molecular weight of 163.13 g/mol, XLogP of 0.31, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(oxomethylidene)-3,3a-dihydro-1,3-benzoxazol-2-one is sourced from PubChem (CID 123564318), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).