2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline

C15H11NO3 — CID 174931052

IUPAC2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline
SMILESO=C1C=CC(=O)C(O)=C1.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H4O3/c1-2-6-9-8(4-1)5-3-7-10-9;7-4-1-2-5(8)6(9)3-4/h1-7H;1-3,9H
InChIKeyABQNIILXRLIKJN-UHFFFAOYSA-N
MW253.26 g/mol
LogP2.37
Rot. Bonds

About 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline

2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline (PubChem CID 174931052) has the molecular formula C15H11NO3 and a molecular weight of 253.26 g/mol. Its IUPAC name is 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline.

Molecular Properties

Compound Name2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline
PubChem CID174931052
Molecular FormulaC15H11NO3
Molecular Weight253.26 g/mol
Exact Mass253.07
IUPAC Name2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline
SMILESO=C1C=CC(=O)C(O)=C1.c1ccc2ncccc2c1
InChIInChI=1S/C9H7N.C6H4O3/c1-2-6-9-8(4-1)5-3-7-10-9;7-4-1-2-5(8)6(9)3-4/h1-7H;1-3,9H
InChIKeyABQNIILXRLIKJN-UHFFFAOYSA-N
XLogP2.37
TPSA67.26 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.26
LogP ≤ 52.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quinone_A(370)', 'substructure': 'N/A'}, {'alert_name': 'chinone_1', 'substructure': 'N/A'}

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Related Compounds

Quinoline
CID 7047
3-Methylquinoline
CID 11926
1-(4-Pyridinyl)-3-(2-quinolinyl)-2-propen-1-one
CID 25142799
Pfk15
CID 74395294
Methyl 3-(quinolin-3-yl)acrylate
CID 1491214
(2E)-3-(quinolin-3-yl)prop-2-enoic acid
CID 1472291
Quinoline-3-boronic acid
CID 2734663
Quinoline-d7
CID 12202083
Quinoline hydrochloride
CID 68264
(E)-4,4-dimethyl-1-quinolin-3-yl-pent-1-en-3-one
CID 11644388
(E)-N-cyclohexyl-N-methyl-3-(3-quinolinyl)-2-propenamide
CID 5926362
4-Hydroxy-4-quinolin-3-yl-cyclohexa-2,5-dienone
CID 482710

Frequently Asked Questions

What is the IUPAC name of 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline?
The IUPAC name of 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline (CID 174931052) is 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline.
What is the SMILES notation for 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline?
The canonical SMILES for 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline is O=C1C=CC(=O)C(O)=C1.c1ccc2ncccc2c1.
What is the InChIKey of 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline?
The InChIKey is ABQNIILXRLIKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N.C6H4O3/c1-2-6-9-8(4-1)5-3-7-10-9;7-4-1-2-5(8)6(9)3-4/h1-7H;1-3,9H.
What are the key properties of 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline?
2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline has a molecular weight of 253.26 g/mol, XLogP of 2.37, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-hydroxycyclohexa-2,5-diene-1,4-dione;quinoline is sourced from PubChem (CID 174931052), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).