[5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone

C11H10ClNO2 — CID 101550840

IUPAC[5-(chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone
SMILESC1C(ON=C1C(=O)C2=CC=CC=C2)CCl
InChIInChI=1S/C11H10ClNO2/c12-7-9-6-10(13-15-9)11(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyXOMDAQHOTVQFOP-UHFFFAOYSA-N
MW223.65 g/mol
LogP2.00
Rot. Bonds3

About [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone

[5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone (PubChem CID 101550840) has the molecular formula C11H10ClNO2 and a molecular weight of 223.65 g/mol. Its IUPAC name is [5-(chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone.

Molecular Properties

Compound Name[5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone
PubChem CID101550840
Molecular FormulaC11H10ClNO2
Molecular Weight223.65 g/mol
Exact Mass223.04
IUPAC Name[5-(chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone
SMILESC1C(ON=C1C(=O)C2=CC=CC=C2)CCl
InChIInChI=1S/C11H10ClNO2/c12-7-9-6-10(13-15-9)11(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeyXOMDAQHOTVQFOP-UHFFFAOYSA-N
XLogP2.00
TPSA38.70 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity272

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.65
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-Benzoyl-4,5-dihydro-5-isoxazoleacetonitrile
CID 13809952
3a,4,5,6,7,7a-Hexahydro-1,2-benzoxazol-3-yl(phenyl)methanone
CID 85954010
(5-Hexyl-4,5-dihydro-1,2-oxazol-3-yl)-phenylmethanone
CID 102009648
Methanone, [4,5-dihydro-5-(phenylmethyl)-3-isoxazolyl]phenyl-
CID 11414425
2-(3-Methyl-4,5-dihydro-1,2-oxazol-5-yl)-1-phenylethanone
CID 14899381
3-Chloro-2-(hydroxyimino)-1-phenylpropan-1-one
CID 71393685
(5,5-dimethyl-4H-1,2-oxazol-3-yl)-phenylmethanone
CID 102359751
(4-Chloro-3-phenyl-4,5-dihydro-1,2-oxazol-5-yl)-phenylmethanone
CID 135052831
3-Benzoyl-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
CID 162407374
3-Benzoyl-7-chloro-1-oxa-2-azaspiro[4.5]deca-2,6,9-trien-8-one
CID 162408478
[5-(Difluoromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone
CID 177616455
(5R)-3-benzoyl-4,5-dihydro-1,2-oxazole-5-carbonitrile
CID 637132

Frequently Asked Questions

What is the IUPAC name of [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone?
The IUPAC name of [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone (CID 101550840) is [5-(chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone.
What is the SMILES notation for [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone?
The canonical SMILES for [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone is C1C(ON=C1C(=O)C2=CC=CC=C2)CCl.
What is the InChIKey of [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone?
The InChIKey is XOMDAQHOTVQFOP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClNO2/c12-7-9-6-10(13-15-9)11(14)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone?
[5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone has a molecular weight of 223.65 g/mol, XLogP of 2.00, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [5-(Chloromethyl)-4,5-dihydro-1,2-oxazol-3-yl]-phenylmethanone is sourced from PubChem (CID 101550840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).