3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one

C19H14N2O5 — CID 135526879

IUPAC3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one
SMILESC/C(=N\O)c1cc2c(cc1/N=C/C1=C(O)c3ccccc3C1=O)OCO2
InChIInChI=1S/C19H14N2O5/c1-10(21-24)13-6-16-17(26-9-25-16)7-15(13)20-8-14-18(22)11-4-2-3-5-12(11)19(14)23/h2-8,22,24H,9H2,1H3/b20-8+,21-10+
InChIKeyBYLMAYWXJKKTEX-GTGODNQPSA-N
MW350.33 g/mol
LogP3.48
Rot. Bonds3

About 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one

3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one (PubChem CID 135526879) has the molecular formula C19H14N2O5 and a molecular weight of 350.33 g/mol. Its IUPAC name is 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one.

Molecular Properties

Compound Name3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one
PubChem CID135526879
Molecular FormulaC19H14N2O5
Molecular Weight350.33 g/mol
Exact Mass350.09
IUPAC Name3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one
SMILESC/C(=N\O)c1cc2c(cc1/N=C/C1=C(O)c3ccccc3C1=O)OCO2
InChIInChI=1S/C19H14N2O5/c1-10(21-24)13-6-16-17(26-9-25-16)7-15(13)20-8-14-18(22)11-4-2-3-5-12(11)19(14)23/h2-8,22,24H,9H2,1H3/b20-8+,21-10+
InChIKeyBYLMAYWXJKKTEX-GTGODNQPSA-N
XLogP3.48
TPSA100.71 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500350.33
LogP ≤ 53.48
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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'}

Analyze 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-hydroxy-2-[(2-methylquinolin-4-yl)iminomethyl]inden-1-one
CID 135457763
2-[(2,5-dimethoxyphenyl)iminomethyl]-3-hydroxyinden-1-one
CID 135432540
2-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]-6-methylbenzoic acid
CID 135470507
2-[(5-chloro-2-methoxyphenyl)iminomethyl]-3-hydroxyinden-1-one
CID 135498573
2-[[3-(benzylideneamino)phenyl]iminomethyl]-3-hydroxyinden-1-one
CID 170908147
3-hydroxy-2-[(4-nitrophenyl)iminomethyl]inden-1-one
CID 135403431
(NE)-N-[1-[6-(1,3-dihydroisoindol-2-yl)-1,3-benzodioxol-5-yl]ethylidene]hydroxylamine
CID 6986783
4-[(1-hydroxy-3-oxoinden-2-yl)methylideneamino]benzenesulfonamide
CID 135456482
3-hydroxy-2-(1,3-thiazol-2-yliminomethyl)inden-1-one
CID 135476333
3-hydroxy-2-(2-methoxyethyliminomethyl)inden-1-one
CID 135486242
2-[[4-chloro-3-(trifluoromethyl)phenyl]iminomethyl]-3-hydroxyinden-1-one
CID 135427639
2-(6-acetyl-1,3-benzodioxol-5-yl)isoindole-1,3-dione
CID 168519754

Frequently Asked Questions

What is the IUPAC name of 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one?
The IUPAC name of 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one (CID 135526879) is 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one.
What is the SMILES notation for 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one?
The canonical SMILES for 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one is C/C(=N\O)c1cc2c(cc1/N=C/C1=C(O)c3ccccc3C1=O)OCO2.
What is the InChIKey of 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one?
The InChIKey is BYLMAYWXJKKTEX-GTGODNQPSA-N. The full InChI is InChI=1S/C19H14N2O5/c1-10(21-24)13-6-16-17(26-9-25-16)7-15(13)20-8-14-18(22)11-4-2-3-5-12(11)19(14)23/h2-8,22,24H,9H2,1H3/b20-8+,21-10+.
What are the key properties of 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one?
3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one has a molecular weight of 350.33 g/mol, XLogP of 3.48, 3 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hydroxy-2-[[6-[(E)-N-hydroxy-C-methylcarbonimidoyl]-1,3-benzodioxol-5-yl]iminomethyl]inden-1-one is sourced from PubChem (CID 135526879), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).