7-methyl-1H-indole-4,5-dione

C9H7NO2 — CID 86043809

IUPAC7-methyl-1H-indole-4,5-dione
SMILESCC1=CC(=O)C(=O)c2cc[nH]c21
InChIInChI=1S/C9H7NO2/c1-5-4-7(11)9(12)6-2-3-10-8(5)6/h2-4,10H,1H3
InChIKeySYKPAXZUBHRKOU-UHFFFAOYSA-N
MW161.16 g/mol
LogP1.18
Rot. Bonds

About 7-methyl-1H-indole-4,5-dione

7-methyl-1H-indole-4,5-dione (PubChem CID 86043809) has the molecular formula C9H7NO2 and a molecular weight of 161.16 g/mol. Its IUPAC name is 7-methyl-1H-indole-4,5-dione.

Molecular Properties

Compound Name7-methyl-1H-indole-4,5-dione
PubChem CID86043809
Molecular FormulaC9H7NO2
Molecular Weight161.16 g/mol
Exact Mass161.05
IUPAC Name7-methyl-1H-indole-4,5-dione
SMILESCC1=CC(=O)C(=O)c2cc[nH]c21
InChIInChI=1S/C9H7NO2/c1-5-4-7(11)9(12)6-2-3-10-8(5)6/h2-4,10H,1H3
InChIKeySYKPAXZUBHRKOU-UHFFFAOYSA-N
XLogP1.18
TPSA49.93 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500161.16
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-methylnaphthalene-1,4-dione
CID 102070817
1H-pyrrolo[3,4-b]pyrrole-4,6-dione
CID 18442732
5-(2-fluoroanilino)-1H-indole-4,7-dione
CID 67652947
3-chloro-4,5-dimethylcyclohexa-3,5-diene-1,2-dione
CID 130026639
2,3-dimethoxy-5-methyl(513C)cyclohexa-2,5-diene-1,4-dione
CID 102024509
2-(2,4-dimethyl-3,6-dioxocyclohexa-1,4-dien-1-yl)-3,5-dimethylcyclohexa-2,5-diene-1,4-dione
CID 58876314
ethanol;2-methylnaphthalene-1,4-dione
CID 175255751
5,5-dimethyl-1,6-dihydroindole-4,7-dione
CID 70182304
4-(2-methylphenyl)-2-oxo-1H-pyridine-3-carbonitrile
CID 82077939
ethane;7-methyl-2,5-dihydrocyclopenta[c]pyridin-1-one
CID 143933728
3-[3-(2-methylsulfonylphenyl)-1H-pyrrol-2-yl]pyridine
CID 67603612
3,4-dimethyl-1H-pyridin-2-one;ethane
CID 177021392

Frequently Asked Questions

What is the IUPAC name of 7-methyl-1H-indole-4,5-dione?
The IUPAC name of 7-methyl-1H-indole-4,5-dione (CID 86043809) is 7-methyl-1H-indole-4,5-dione.
What is the SMILES notation for 7-methyl-1H-indole-4,5-dione?
The canonical SMILES for 7-methyl-1H-indole-4,5-dione is CC1=CC(=O)C(=O)c2cc[nH]c21.
What is the InChIKey of 7-methyl-1H-indole-4,5-dione?
The InChIKey is SYKPAXZUBHRKOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7NO2/c1-5-4-7(11)9(12)6-2-3-10-8(5)6/h2-4,10H,1H3.
What are the key properties of 7-methyl-1H-indole-4,5-dione?
7-methyl-1H-indole-4,5-dione has a molecular weight of 161.16 g/mol, XLogP of 1.18, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-methyl-1H-indole-4,5-dione is sourced from PubChem (CID 86043809), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).