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

C13H13N3O4 — CID 135600651

IUPACN-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCn1c(O)c2ccc(C(=O)/N=N/C(C)=O)cc2c1O
InChIInChI=1S/C13H13N3O4/c1-3-16-12(19)9-5-4-8(6-10(9)13(16)20)11(18)15-14-7(2)17/h4-6,19-20H,3H2,1-2H3/b15-14+
InChIKeyAHEGICZUUDWQRK-CCEZHUSRSA-N
MW275.26 g/mol
LogP2.21
Rot. Bonds2

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

N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide (PubChem CID 135600651) has the molecular formula C13H13N3O4 and a molecular weight of 275.26 g/mol. Its IUPAC name is N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide.

Molecular Properties

Compound NameN-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide
PubChem CID135600651
Molecular FormulaC13H13N3O4
Molecular Weight275.26 g/mol
Exact Mass275.09
IUPAC NameN-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide
SMILESCCn1c(O)c2ccc(C(=O)/N=N/C(C)=O)cc2c1O
InChIInChI=1S/C13H13N3O4/c1-3-16-12(19)9-5-4-8(6-10(9)13(16)20)11(18)15-14-7(2)17/h4-6,19-20H,3H2,1-2H3/b15-14+
InChIKeyAHEGICZUUDWQRK-CCEZHUSRSA-N
XLogP2.21
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.26
LogP ≤ 52.21
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
(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
4,5-Dihydro-1H-pyrazolo(4',3':3,4)pyrido(2,1-a)isoindole-1,7(2H)-dione
CID 333509
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
1,3-dihydroxy-N-[2-(4-methoxyphenoxy)acetyl]imino-2-prop-2-enylisoindole-5-carboxamide
CID 135735427

Frequently Asked Questions

What is the IUPAC name of N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
The IUPAC name of N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide (CID 135600651) is N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide.
What is the SMILES notation for N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
The canonical SMILES for N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide is CCn1c(O)c2ccc(C(=O)/N=N/C(C)=O)cc2c1O.
What is the InChIKey of N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
The InChIKey is AHEGICZUUDWQRK-CCEZHUSRSA-N. The full InChI is InChI=1S/C13H13N3O4/c1-3-16-12(19)9-5-4-8(6-10(9)13(16)20)11(18)15-14-7(2)17/h4-6,19-20H,3H2,1-2H3/b15-14+.
What are the key properties of N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide?
N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide has a molecular weight of 275.26 g/mol, XLogP of 2.21, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetylimino-2-ethyl-1,3-dihydroxyisoindole-5-carboxamide is sourced from PubChem (CID 135600651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).