3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one

C16H11ClO2 — CID 101474171

IUPAC3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one
SMILESO=C1c2ccccc2-c2ccccc2C12OC2CCl
InChIInChI=1S/C16H11ClO2/c17-9-14-16(19-14)13-8-4-3-6-11(13)10-5-1-2-7-12(10)15(16)18/h1-8,14H,9H2
InChIKeyDYMRSJDINJPGCO-UHFFFAOYSA-N
MW270.71 g/mol
LogP3.38
Rot. Bonds1

About 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one

3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one (PubChem CID 101474171) has the molecular formula C16H11ClO2 and a molecular weight of 270.71 g/mol. Its IUPAC name is 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one.

Molecular Properties

Compound Name3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one
PubChem CID101474171
Molecular FormulaC16H11ClO2
Molecular Weight270.71 g/mol
Exact Mass270.04
IUPAC Name3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one
SMILESO=C1c2ccccc2-c2ccccc2C12OC2CCl
InChIInChI=1S/C16H11ClO2/c17-9-14-16(19-14)13-8-4-3-6-11(13)10-5-1-2-7-12(10)15(16)18/h1-8,14H,9H2
InChIKeyDYMRSJDINJPGCO-UHFFFAOYSA-N
XLogP3.38
TPSA29.60 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.71
LogP ≤ 53.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

(3'R)-3'-methylspiro[fluorene-9,2'-oxirane]
CID 101107078
2,5-dimethylspiro[2,5-dihydropyran-6,2'-indene]-1',3'-dione
CID 568829
3'-phenylspiro[indene-2,2'-oxirane]-1,3-dione
CID 3142214
(1S,3R,3'R)-1,3'-dihydroxyspiro[1H-2-benzofuran-3,2'-3H-indene]-1'-one
CID 51357623
1a-prop-2-enyl-7aH-naphtho[2,3-b]oxirene-2,7-dione
CID 134862807
2-oxapentacyclo[8.7.1.01,3.06,18.011,16]octadeca-6(18),7,9,11,13,15-hexaen-17-one
CID 11448020
8,8-dichlorobicyclo[4.2.0]octa-1,3,5-trien-7-one
CID 13182754
2-(2-chlorophenyl)-2-[2-(2-chlorophenyl)-1,3-dioxoinden-2-yl]indene-1,3-dione
CID 10052078
10-hydroxy-10-[2-(hydroxymethyl)prop-2-enyl]phenanthren-9-one
CID 102387194
CID 101429521
CID 101429521
10,10-di(propan-2-yloxy)phenanthren-9-one
CID 13402109
1-[2-(4-chlorophenyl)phenyl]fluoren-9-one
CID 130380105

Frequently Asked Questions

What is the IUPAC name of 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one?
The IUPAC name of 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one (CID 101474171) is 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one.
What is the SMILES notation for 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one?
The canonical SMILES for 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one is O=C1c2ccccc2-c2ccccc2C12OC2CCl.
What is the InChIKey of 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one?
The InChIKey is DYMRSJDINJPGCO-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11ClO2/c17-9-14-16(19-14)13-8-4-3-6-11(13)10-5-1-2-7-12(10)15(16)18/h1-8,14H,9H2.
What are the key properties of 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one?
3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one has a molecular weight of 270.71 g/mol, XLogP of 3.38, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(chloromethyl)spiro[oxirane-2,10'-phenanthrene]-9'-one is sourced from PubChem (CID 101474171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).