2-chloro-1-(oxan-2-yl)-2-phenylethanone

C13H15ClO2 — CID 81236728

IUPAC2-chloro-1-(oxan-2-yl)-2-phenylethanone
SMILESO=C(C1CCCCO1)C(Cl)c1ccccc1
InChIInChI=1S/C13H15ClO2/c14-12(10-6-2-1-3-7-10)13(15)11-8-4-5-9-16-11/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyMIVSPBILZWHSCE-UHFFFAOYSA-N
MW238.71 g/mol
LogP3.10
Rot. Bonds3

About 2-chloro-1-(oxan-2-yl)-2-phenylethanone

2-chloro-1-(oxan-2-yl)-2-phenylethanone (PubChem CID 81236728) has the molecular formula C13H15ClO2 and a molecular weight of 238.71 g/mol. Its IUPAC name is 2-chloro-1-(oxan-2-yl)-2-phenylethanone.

Molecular Properties

Compound Name2-chloro-1-(oxan-2-yl)-2-phenylethanone
PubChem CID81236728
Molecular FormulaC13H15ClO2
Molecular Weight238.71 g/mol
Exact Mass238.08
IUPAC Name2-chloro-1-(oxan-2-yl)-2-phenylethanone
SMILESO=C(C1CCCCO1)C(Cl)c1ccccc1
InChIInChI=1S/C13H15ClO2/c14-12(10-6-2-1-3-7-10)13(15)11-8-4-5-9-16-11/h1-3,6-7,11-12H,4-5,8-9H2
InChIKeyMIVSPBILZWHSCE-UHFFFAOYSA-N
XLogP3.10
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.71
LogP ≤ 53.10
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-(5-methyloxolan-2-yl)-2-phenylethanone
CID 81329855
N-[cyano(phenyl)methyl]oxane-2-carboxamide
CID 62214242
benzene;oxane-2-carboxamide
CID 159532576
1-chloro-4-(oxolan-2-yl)-1-phenylbutan-2-one
CID 81236403
N-(3-amino-3-phenylpropyl)oxane-2-carboxamide
CID 80506763
(2S)-N-[(1S)-1-phenylethyl]oxolane-2-carboxamide
CID 896917
2-chloro-N-ethyl-N-(oxolan-2-ylmethyl)-2-phenylacetamide
CID 61435349
2-chloro-N-cyclohexyl-2-phenylacetamide
CID 11032339
oxane-2-carboxylic acid;phenylmethanamine
CID 134128733
2-chloro-N-cyclopentyloxy-2-phenylacetamide
CID 83228662
2-naphthalen-2-yl-2-(oxane-2-carbonylamino)acetic acid
CID 120543519
N-[(1S)-2-amino-1-phenylethyl]oxolane-2-carboxamide
CID 57091313

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(oxan-2-yl)-2-phenylethanone?
The IUPAC name of 2-chloro-1-(oxan-2-yl)-2-phenylethanone (CID 81236728) is 2-chloro-1-(oxan-2-yl)-2-phenylethanone.
What is the SMILES notation for 2-chloro-1-(oxan-2-yl)-2-phenylethanone?
The canonical SMILES for 2-chloro-1-(oxan-2-yl)-2-phenylethanone is O=C(C1CCCCO1)C(Cl)c1ccccc1.
What is the InChIKey of 2-chloro-1-(oxan-2-yl)-2-phenylethanone?
The InChIKey is MIVSPBILZWHSCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15ClO2/c14-12(10-6-2-1-3-7-10)13(15)11-8-4-5-9-16-11/h1-3,6-7,11-12H,4-5,8-9H2.
What are the key properties of 2-chloro-1-(oxan-2-yl)-2-phenylethanone?
2-chloro-1-(oxan-2-yl)-2-phenylethanone has a molecular weight of 238.71 g/mol, XLogP of 3.10, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(oxan-2-yl)-2-phenylethanone is sourced from PubChem (CID 81236728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).