cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid

C15H11NO4 — CID 22129260

IUPACcyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2[nH]1.O=C1C=CC=CC1=O
InChIInChI=1S/C9H7NO2.C6H4O2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;7-5-3-1-2-4-6(5)8/h1-5,10H,(H,11,12);1-4H
InChIKeyYMVQMUQOYRSTGR-UHFFFAOYSA-N
MW269.26 g/mol
LogP2.12
Rot. Bonds1

About cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid

cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid (PubChem CID 22129260) has the molecular formula C15H11NO4 and a molecular weight of 269.26 g/mol. Its IUPAC name is cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid.

Molecular Properties

Compound Namecyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
PubChem CID22129260
Molecular FormulaC15H11NO4
Molecular Weight269.26 g/mol
Exact Mass269.07
IUPAC Namecyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid
SMILESO=C(O)c1cc2ccccc2[nH]1.O=C1C=CC=CC1=O
InChIInChI=1S/C9H7NO2.C6H4O2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;7-5-3-1-2-4-6(5)8/h1-5,10H,(H,11,12);1-4H
InChIKeyYMVQMUQOYRSTGR-UHFFFAOYSA-N
XLogP2.12
TPSA87.23 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.26
LogP ≤ 52.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_one_A(321)', 'substructure': 'N/A'}, {'alert_name': 'quinone_D(2)', 'substructure': 'N/A'}, {'alert_name': 'chinone_2', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

ethane;1H-indole-2-carboxylic acid
CID 91052830
2,5-bis(1H-indole-2-carbonyl)terephthalic acid
CID 70529357
1H-indole-2-carbothioic S-acid
CID 4713092
(E)-4-(1H-indol-2-yl)-4-oxobut-2-enoic acid
CID 12618365
2-[2-(1H-indol-2-yl)-1,2-diphenylethenyl]-1H-indole
CID 141243954
chloro 1H-indole-2-carboxylate
CID 68813525
1-(4-benzoylpiperazin-1-yl)-2-(1H-indol-2-yl)ethane-1,2-dione
CID 10269957
potassium N-oxido-1H-indole-2-carboxamide
CID 23661896
3,9-dihydropyrrolo[3,2-b]carbazole-2-carboxylic acid
CID 57098524
CID 58100929
CID 58100929
2-(1H-indole-2-carbonyl)pyridine-3-carboxylic acid
CID 14398692
3-(1H-indole-2-carbonyloxy)benzoic acid
CID 71564706

Frequently Asked Questions

What is the IUPAC name of cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid?
The IUPAC name of cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid (CID 22129260) is cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid.
What is the SMILES notation for cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid?
The canonical SMILES for cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid is O=C(O)c1cc2ccccc2[nH]1.O=C1C=CC=CC1=O.
What is the InChIKey of cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid?
The InChIKey is YMVQMUQOYRSTGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2.C6H4O2/c11-9(12)8-5-6-3-1-2-4-7(6)10-8;7-5-3-1-2-4-6(5)8/h1-5,10H,(H,11,12);1-4H.
What are the key properties of cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid?
cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid has a molecular weight of 269.26 g/mol, XLogP of 2.12, 1 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for cyclohexa-3,5-diene-1,2-dione;1H-indole-2-carboxylic acid is sourced from PubChem (CID 22129260), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).