(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone

C13H12O3 — CID 18380076

IUPAC(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)C=CC=C(O)C1
InChIInChI=1S/C13H12O3/c14-11-7-4-8-13(16,9-11)12(15)10-5-2-1-3-6-10/h1-8,14,16H,9H2
InChIKeyHNLQCQVRTQXWDX-UHFFFAOYSA-N
MW216.24 g/mol
LogP2.00
Rot. Bonds2

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

(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone (PubChem CID 18380076) has the molecular formula C13H12O3 and a molecular weight of 216.24 g/mol. Its IUPAC name is (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone.

Molecular Properties

Compound Name(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
PubChem CID18380076
Molecular FormulaC13H12O3
Molecular Weight216.24 g/mol
Exact Mass216.08
IUPAC Name(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone
SMILESO=C(c1ccccc1)C1(O)C=CC=C(O)C1
InChIInChI=1S/C13H12O3/c14-11-7-4-8-13(16,9-11)12(15)10-5-2-1-3-6-10/h1-8,14,16H,9H2
InChIKeyHNLQCQVRTQXWDX-UHFFFAOYSA-N
XLogP2.00
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500216.24
LogP ≤ 52.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The IUPAC name of (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone (CID 18380076) is (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone.
What is the SMILES notation for (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The canonical SMILES for (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone is O=C(c1ccccc1)C1(O)C=CC=C(O)C1.
What is the InChIKey of (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
The InChIKey is HNLQCQVRTQXWDX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12O3/c14-11-7-4-8-13(16,9-11)12(15)10-5-2-1-3-6-10/h1-8,14,16H,9H2.
What are the key properties of (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone?
(1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone has a molecular weight of 216.24 g/mol, XLogP of 2.00, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1,5-dihydroxycyclohexa-2,4-dien-1-yl)-phenylmethanone is sourced from PubChem (CID 18380076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).