N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide

C18H15N3O4 — CID 973227

IUPACN-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O
InChIInChI=1S/C18H15N3O4/c1-2-21-17(24)13-9-8-12(10-14(13)18(21)25)16(23)20-19-15(22)11-6-4-3-5-7-11/h3-10,24-25H,2H2,1H3/b20-19+
InChIKeyDGIZVMQZCVAIKQ-FMQUCBEESA-N
MW337.34 g/mol
LogP3.51
Rot. Bonds3

About N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide

N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 973227) has the molecular formula C18H15N3O4 and a molecular weight of 337.34 g/mol. Its IUPAC name is N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound NameN-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID973227
Molecular FormulaC18H15N3O4
Molecular Weight337.34 g/mol
Exact Mass337.11
IUPAC NameN-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O
InChIInChI=1S/C18H15N3O4/c1-2-21-17(24)13-9-8-12(10-14(13)18(21)25)16(23)20-19-15(22)11-6-4-3-5-7-11/h3-10,24-25H,2H2,1H3/b20-19+
InChIKeyDGIZVMQZCVAIKQ-FMQUCBEESA-N
XLogP3.51
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.34
LogP ≤ 53.51
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}

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Related Compounds

2-ethyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 973451
1,3-dioxo-2-propyl-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1293875
3-(2-benzyl-1,3-dioxoisoindolin-5-yl)-N-hydroxyacrylamide
CID 135424818
N-[2-(2-fluorophenoxy)acetyl]imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135894110
(E)-3-[1,3-dihydroxy-2-(2-phenylethyl)isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906531
(E)-3-[1,3-dihydroxy-2-[(4-methylphenyl)methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 135906532
(E)-3-[1,3-dihydroxy-2-[[4-(hydroxymethyl)phenyl]methyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184410
(E)-3-[1,3-dihydroxy-2-[(1S)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184411
(E)-3-[1,3-dihydroxy-2-[(1R)-1-phenylethyl]isoindol-5-yl]-N-oxoprop-2-enamide
CID 136184412
[(2S)-2-[1,3-dihydroxy-5-[(E)-3-nitroso-3-oxoprop-1-enyl]isoindol-2-yl]-2-phenylethyl] benzoate
CID 136184413
N-(4-fluorobenzoyl)imino-1,3-dihydroxy-2-prop-2-enylisoindole-5-carboxamide
CID 135761227
2-benzyl-1,3-dihydroxy-N-oxoisoindole-5-carboxamide
CID 135906528

Frequently Asked Questions

What is the IUPAC name of N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide (CID 973227) is N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide is CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3ccccc3)cc2c1O.
What is the InChIKey of N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is DGIZVMQZCVAIKQ-FMQUCBEESA-N. The full InChI is InChI=1S/C18H15N3O4/c1-2-21-17(24)13-9-8-12(10-14(13)18(21)25)16(23)20-19-15(22)11-6-4-3-5-7-11/h3-10,24-25H,2H2,1H3/b20-19+.
What are the key properties of N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 337.34 g/mol, XLogP of 3.51, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-benzoylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 973227), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).