2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one

C12H11NO3 — CID 137036855

IUPAC2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
SMILESCC/C(=N\O)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO3/c1-2-9(13-16)10-11(14)7-5-3-4-6-8(7)12(10)15/h3-6,14,16H,2H2,1H3/b13-9+
InChIKeyXTGBVOHHTOEGJK-UKTHLTGXSA-N
MW217.22 g/mol
LogP2.39
Rot. Bonds2

About 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one

2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one (PubChem CID 137036855) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one.

Molecular Properties

Compound Name2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
PubChem CID137036855
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one
SMILESCC/C(=N\O)C1=C(O)c2ccccc2C1=O
InChIInChI=1S/C12H11NO3/c1-2-9(13-16)10-11(14)7-5-3-4-6-8(7)12(10)15/h3-6,14,16H,2H2,1H3/b13-9+
InChIKeyXTGBVOHHTOEGJK-UKTHLTGXSA-N
XLogP2.39
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'keto_keto_beta_C(7)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

ethyl 1-hydroxy-3-oxoindene-2-carboxylate
CID 54678237
N-[1-(1-hydroxy-3-oxoinden-2-yl)propylideneamino]-4-nitrobenzamide
CID 135516915
3-hydroxy-2-[N-(3-hydroxypropyl)-C-methylcarbonimidoyl]inden-1-one
CID 135411342
3-ethylsulfanyl-4-hydroxynaphthalene-1,2-dione
CID 154366158
anthracene-9,10-dione;propane
CID 162068050
2-(C,N-diphenylcarbonimidoyl)-3-hydroxyinden-1-one
CID 135687056
2-[N-(4-bromophenyl)-C-methylcarbonimidoyl]-3-hydroxyinden-1-one
CID 135441617
3-hydroxy-2-[C-methyl-N-(1H-1,2,4-triazol-5-yl)carbonimidoyl]inden-1-one
CID 135498207
3-butanoyl-4-hydroxy-2-phenyliminonaphthalen-1-one
CID 135503633
1-hydroxy-3-oxoindene-2-carboximidamide
CID 137242051
1-hydroxy-3,4-dioxonaphthalene-2-carboxylic acid;iron
CID 175246431
N-benzyl-1-hydroxy-3-oxoindene-2-carboxamide
CID 54706590

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one?
The IUPAC name of 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one (CID 137036855) is 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one.
What is the SMILES notation for 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one?
The canonical SMILES for 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one is CC/C(=N\O)C1=C(O)c2ccccc2C1=O.
What is the InChIKey of 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one?
The InChIKey is XTGBVOHHTOEGJK-UKTHLTGXSA-N. The full InChI is InChI=1S/C12H11NO3/c1-2-9(13-16)10-11(14)7-5-3-4-6-8(7)12(10)15/h3-6,14,16H,2H2,1H3/b13-9+.
What are the key properties of 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one?
2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one has a molecular weight of 217.22 g/mol, XLogP of 2.39, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-C-ethyl-N-hydroxycarbonimidoyl]-3-hydroxyinden-1-one is sourced from PubChem (CID 137036855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).