carbonic acid;5-cyclobutyl-1H-indole-2,3-dione

C13H13NO5 — CID 67154056

IUPACcarbonic acid;5-cyclobutyl-1H-indole-2,3-dione
SMILESO=C(O)O.O=C1Nc2ccc(C3CCC3)cc2C1=O
InChIInChI=1S/C12H11NO2.CH2O3/c14-11-9-6-8(7-2-1-3-7)4-5-10(9)13-12(11)15;2-1(3)4/h4-7H,1-3H2,(H,13,14,15);(H2,2,3,4)
InChIKeyXFTIJQNZBGGMBD-UHFFFAOYSA-N
MW263.25 g/mol
LogP2.31
Rot. Bonds1

About carbonic acid;5-cyclobutyl-1H-indole-2,3-dione

carbonic acid;5-cyclobutyl-1H-indole-2,3-dione (PubChem CID 67154056) has the molecular formula C13H13NO5 and a molecular weight of 263.25 g/mol. Its IUPAC name is carbonic acid;5-cyclobutyl-1H-indole-2,3-dione.

Molecular Properties

Compound Namecarbonic acid;5-cyclobutyl-1H-indole-2,3-dione
PubChem CID67154056
Molecular FormulaC13H13NO5
Molecular Weight263.25 g/mol
Exact Mass263.08
IUPAC Namecarbonic acid;5-cyclobutyl-1H-indole-2,3-dione
SMILESO=C(O)O.O=C1Nc2ccc(C3CCC3)cc2C1=O
InChIInChI=1S/C12H11NO2.CH2O3/c14-11-9-6-8(7-2-1-3-7)4-5-10(9)13-12(11)15;2-1(3)4/h4-7H,1-3H2,(H,13,14,15);(H2,2,3,4)
InChIKeyXFTIJQNZBGGMBD-UHFFFAOYSA-N
XLogP2.31
TPSA103.70 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.25
LogP ≤ 52.31
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

Isatin
CID 7054
7-Methylisatin
CID 14313
5-Methylisatin
CID 11840
5,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 38296
5-Phenylisatin
CID 14810157
5-Iodoisatin
CID 88695
7-Trifluoromethylisatin
CID 604575
5,6-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 52550
5-Fluoroisatin
CID 236566
4,7-dimethyl-2,3-dihydro-1H-indole-2,3-dione
CID 3264931
(E)-5-(3-Fluorostyryl)isatin
CID 44575104
6-Methyl-1H-indole-2,3-dione
CID 14318

Frequently Asked Questions

What is the IUPAC name of carbonic acid;5-cyclobutyl-1H-indole-2,3-dione?
The IUPAC name of carbonic acid;5-cyclobutyl-1H-indole-2,3-dione (CID 67154056) is carbonic acid;5-cyclobutyl-1H-indole-2,3-dione.
What is the SMILES notation for carbonic acid;5-cyclobutyl-1H-indole-2,3-dione?
The canonical SMILES for carbonic acid;5-cyclobutyl-1H-indole-2,3-dione is O=C(O)O.O=C1Nc2ccc(C3CCC3)cc2C1=O.
What is the InChIKey of carbonic acid;5-cyclobutyl-1H-indole-2,3-dione?
The InChIKey is XFTIJQNZBGGMBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2.CH2O3/c14-11-9-6-8(7-2-1-3-7)4-5-10(9)13-12(11)15;2-1(3)4/h4-7H,1-3H2,(H,13,14,15);(H2,2,3,4).
What are the key properties of carbonic acid;5-cyclobutyl-1H-indole-2,3-dione?
carbonic acid;5-cyclobutyl-1H-indole-2,3-dione has a molecular weight of 263.25 g/mol, XLogP of 2.31, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for carbonic acid;5-cyclobutyl-1H-indole-2,3-dione is sourced from PubChem (CID 67154056), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).