7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane

C13H17ClO — CID 90773598

IUPAC7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane
SMILESCC.O=C1CCCc2ccc(CCl)cc21
InChIInChI=1S/C11H11ClO.C2H6/c12-7-8-4-5-9-2-1-3-11(13)10(9)6-8;1-2/h4-6H,1-3,7H2;1-2H3
InChIKeyYPBZGKXNUOYAHH-UHFFFAOYSA-N
MW224.73 g/mol
LogP3.97
Rot. Bonds1

About 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane

7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane (PubChem CID 90773598) has the molecular formula C13H17ClO and a molecular weight of 224.73 g/mol. Its IUPAC name is 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane.

Molecular Properties

Compound Name7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane
PubChem CID90773598
Molecular FormulaC13H17ClO
Molecular Weight224.73 g/mol
Exact Mass224.10
IUPAC Name7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane
SMILESCC.O=C1CCCc2ccc(CCl)cc21
InChIInChI=1S/C11H11ClO.C2H6/c12-7-8-4-5-9-2-1-3-11(13)10(9)6-8;1-2/h4-6H,1-3,7H2;1-2H3
InChIKeyYPBZGKXNUOYAHH-UHFFFAOYSA-N
XLogP3.97
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.73
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

ethane;2-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)acetic acid
CID 143844110
3-(chloromethyl)-5,6,7,8,9,10-hexahydrobenzo[8]annulene
CID 121258439
ethane;7-hydroxy-3,4-dihydro-2H-naphthalen-1-one
CID 54451343
7-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)-3,4-dihydro-2H-naphthalen-1-one
CID 4520936
7-trimethylstannyl-3,4-dihydro-2H-naphthalen-1-one
CID 15224570
3-(chloromethyl)bicyclo[4.2.0]octa-1(6),2,4-triene
CID 11804968
(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)boronic acid
CID 59438354
7-acetyl-3,4-dihydro-2H-naphthalen-1-one
CID 54195655
N-(8-oxo-6,7-dihydro-5H-naphthalen-2-yl)methanesulfonamide
CID 14985976
7-chloro-6-methyl-3,4-dihydro-2H-naphthalen-1-one
CID 55297419
2-(3-oxo-1,2-dihydroinden-5-yl)acetonitrile
CID 69202093
2,3-dihydro-1H-indene;2,3-dihydroinden-1-one;3,4-dihydro-2H-naphthalen-1-one;ethane;methane;tetrakis(2-methylpropane);propane;1,2,3,4-tetrahydronaphthalene
CID 161253629

Frequently Asked Questions

What is the IUPAC name of 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane?
The IUPAC name of 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane (CID 90773598) is 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane.
What is the SMILES notation for 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane?
The canonical SMILES for 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane is CC.O=C1CCCc2ccc(CCl)cc21.
What is the InChIKey of 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane?
The InChIKey is YPBZGKXNUOYAHH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClO.C2H6/c12-7-8-4-5-9-2-1-3-11(13)10(9)6-8;1-2/h4-6H,1-3,7H2;1-2H3.
What are the key properties of 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane?
7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane has a molecular weight of 224.73 g/mol, XLogP of 3.97, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 7-(chloromethyl)-3,4-dihydro-2H-naphthalen-1-one;ethane is sourced from PubChem (CID 90773598), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).