(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone

C13H11ClO2 — CID 163213259

IUPAC(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CC=CC(O)(Cl)C1)c1ccccc1
InChIInChI=1S/C13H11ClO2/c14-13(16)8-4-7-11(9-13)12(15)10-5-2-1-3-6-10/h1-8,16H,9H2
InChIKeyBBYNZPBURLQBNZ-UHFFFAOYSA-N
MW234.68 g/mol
LogP2.68
Rot. Bonds2

About (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone

(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone (PubChem CID 163213259) has the molecular formula C13H11ClO2 and a molecular weight of 234.68 g/mol. Its IUPAC name is (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
PubChem CID163213259
Molecular FormulaC13H11ClO2
Molecular Weight234.68 g/mol
Exact Mass234.04
IUPAC Name(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
SMILESO=C(C1=CC=CC(O)(Cl)C1)c1ccccc1
InChIInChI=1S/C13H11ClO2/c14-13(16)8-4-7-11(9-13)12(15)10-5-2-1-3-6-10/h1-8,16H,9H2
InChIKeyBBYNZPBURLQBNZ-UHFFFAOYSA-N
XLogP2.68
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500234.68
LogP ≤ 52.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-benzoyl-1-methoxycyclohexa-2,4-diene-1-carbonitrile
CID 170986993
[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone
CID 142104282
phenyl-(4,5,5-trimethylcyclohexa-1,3-dien-1-yl)methanone
CID 22602192
diphenylmethanone
CID 3102
(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 18380076
(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 174700764
tetrakis(carbonochloridic acid);diphenylmethanone
CID 173240243
[1-(2-aminoethyl)-5-benzoylcyclohexa-2,4-dien-1-yl]-[(3R)-piperidin-3-yl]methanone
CID 25100377
diphenylmethanone;gold
CID 174931146
bis(diphenylmethanone);dihydrochloride
CID 69107757
disodium;diphenylmethanone
CID 19380838
cobalt(2+);diphenylmethanone
CID 19033779

Frequently Asked Questions

What is the IUPAC name of (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone?
The IUPAC name of (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone (CID 163213259) is (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone?
The canonical SMILES for (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone is O=C(C1=CC=CC(O)(Cl)C1)c1ccccc1.
What is the InChIKey of (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone?
The InChIKey is BBYNZPBURLQBNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11ClO2/c14-13(16)8-4-7-11(9-13)12(15)10-5-2-1-3-6-10/h1-8,16H,9H2.
What are the key properties of (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone?
(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone has a molecular weight of 234.68 g/mol, XLogP of 2.68, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 163213259), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).