(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone

C13H11BrO2 — CID 174700764

IUPAC(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)C=CC=C(Br)C1
InChIInChI=1S/C13H11BrO2/c14-11-7-4-8-13(16,9-11)12(15)10-5-2-1-3-6-10/h1-8,16H,9H2
InChIKeyFELASCOFLKXJRJ-UHFFFAOYSA-N
MW279.13 g/mol
LogP2.84
Rot. Bonds2

About (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone

(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 174700764) has the molecular formula C13H11BrO2 and a molecular weight of 279.13 g/mol. Its IUPAC name is (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID174700764
Molecular FormulaC13H11BrO2
Molecular Weight279.13 g/mol
Exact Mass277.99
IUPAC Name(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)C=CC=C(Br)C1
InChIInChI=1S/C13H11BrO2/c14-11-7-4-8-13(16,9-11)12(15)10-5-2-1-3-6-10/h1-8,16H,9H2
InChIKeyFELASCOFLKXJRJ-UHFFFAOYSA-N
XLogP2.84
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500279.13
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 18380076
(5-chloro-5-hydroxycyclohexa-1,3-dien-1-yl)-phenylmethanone
CID 163213259
(1,4-dibromocyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 151583595
(1-hydroxy-5,6-dimethylcyclohexa-2,4-dien-1-yl)-phenylmethanone
CID 150290031
(1-fluorocyclopropyl)-phenylmethanone
CID 18983537
phenyl-(2-phenylaziridin-2-yl)methanone
CID 141297159
(2-bromo-2-adamantyl)-phenylmethanone
CID 10245377
1,2-diphenylethane-1,2-dione;iron
CID 70488368
(4-hydroxy-2,2-dioxo-1,3,2-dioxathietan-4-yl)-phenylmethanone
CID 178074586
1-hydroxycyclohexa-3,5-diene-1,3-dicarboxylic acid
CID 22182299
[(3Z,6Z)-5-benzoyl-5-methylcycloocta-1,3,6-trien-1-yl]-phenylmethanone
CID 142104282
hydrazine;(1-hydroxycyclohexyl)-phenylmethanone
CID 161340998

Frequently Asked Questions

What is the IUPAC name of (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 174700764) is (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone is O=C(c1ccccc1)C1(O)C=CC=C(Br)C1.
What is the InChIKey of (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is FELASCOFLKXJRJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11BrO2/c14-11-7-4-8-13(16,9-11)12(15)10-5-2-1-3-6-10/h1-8,16H,9H2.
What are the key properties of (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
(5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 279.13 g/mol, XLogP of 2.84, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-1-hydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 174700764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).