5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one

C12H13ClO3 — CID 135016021

IUPAC5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one
SMILESO=C1c2cccc(Cl)c2CCC1(CO)CO
InChIInChI=1S/C12H13ClO3/c13-10-3-1-2-9-8(10)4-5-12(6-14,7-15)11(9)16/h1-3,14-15H,4-7H2
InChIKeyYZKQNATZTBHQRQ-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.44
Rot. Bonds2

About 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one

5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one (PubChem CID 135016021) has the molecular formula C12H13ClO3 and a molecular weight of 240.69 g/mol. Its IUPAC name is 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one.

Molecular Properties

Compound Name5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one
PubChem CID135016021
Molecular FormulaC12H13ClO3
Molecular Weight240.69 g/mol
Exact Mass240.06
IUPAC Name5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one
SMILESO=C1c2cccc(Cl)c2CCC1(CO)CO
InChIInChI=1S/C12H13ClO3/c13-10-3-1-2-9-8(10)4-5-12(6-14,7-15)11(9)16/h1-3,14-15H,4-7H2
InChIKeyYZKQNATZTBHQRQ-UHFFFAOYSA-N
XLogP1.44
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.44
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

5-chlorospiro[3,4-dihydronaphthalene-2,5'-bicyclo[2.2.1]hept-2-ene]-1-one
CID 67993869
2-(5-chloro-3,4-dihydronaphthalen-1-yl)acetic acid
CID 105479967
(1-amino-4-chloro-2,3-dihydroinden-1-yl)methanol
CID 83908135
2-(7-chloro-3-oxo-1H-isoindol-2-yl)acetic acid
CID 115035224
5-chloro-1-phenyl-3,4-dihydronaphthalene-2-carboxylic acid
CID 115057864
5-chloro-2-methylidene-3,4-dihydronaphthalen-1-one
CID 82277867
2-(5-chloro-3,4-dihydronaphthalen-1-yl)ethanol
CID 11600917
ethyl 7-chloro-2-(difluoromethyl)-3-oxo-1H-indene-2-carboxylate
CID 150358770
5-methoxy-2,2-dipentyl-3,4-dihydronaphthalen-1-one
CID 10543468
2-(5-chloro-1-oxo-3,4-dihydro-2H-naphthalen-2-yl)acetaldehyde
CID 54021692
7-chlorospiro[1,2-dihydroindene-3,2'-cyclopropane]-1'-carboxylic acid
CID 105479978
ethyl 2-[(1S)-1-amino-4-chloro-2,3-dihydroinden-1-yl]acetate
CID 170356428

Frequently Asked Questions

What is the IUPAC name of 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one?
The IUPAC name of 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one (CID 135016021) is 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one.
What is the SMILES notation for 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one?
The canonical SMILES for 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one is O=C1c2cccc(Cl)c2CCC1(CO)CO.
What is the InChIKey of 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one?
The InChIKey is YZKQNATZTBHQRQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13ClO3/c13-10-3-1-2-9-8(10)4-5-12(6-14,7-15)11(9)16/h1-3,14-15H,4-7H2.
What are the key properties of 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one?
5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one has a molecular weight of 240.69 g/mol, XLogP of 1.44, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-2,2-bis(hydroxymethyl)-3,4-dihydronaphthalen-1-one is sourced from PubChem (CID 135016021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).