N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide

C16H16N4O4 — CID 4576520

IUPACN-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide
SMILESCC(C)Cn1c(O)c2ccc(C(=O)/N=N/C(=O)CC#N)cc2c1O
InChIInChI=1S/C16H16N4O4/c1-9(2)8-20-15(23)11-4-3-10(7-12(11)16(20)24)14(22)19-18-13(21)5-6-17/h3-4,7,9,23-24H,5,8H2,1-2H3/b19-18+
InChIKeySGFPKENTNZQBPM-VHEBQXMUSA-N
MW328.33 g/mol
LogP2.74
Rot. Bonds4

About N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide

N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide (PubChem CID 4576520) has the molecular formula C16H16N4O4 and a molecular weight of 328.33 g/mol. Its IUPAC name is N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide.

Molecular Properties

Compound NameN-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide
PubChem CID4576520
Molecular FormulaC16H16N4O4
Molecular Weight328.33 g/mol
Exact Mass328.12
IUPAC NameN-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide
SMILESCC(C)Cn1c(O)c2ccc(C(=O)/N=N/C(=O)CC#N)cc2c1O
InChIInChI=1S/C16H16N4O4/c1-9(2)8-20-15(23)11-4-3-10(7-12(11)16(20)24)14(22)19-18-13(21)5-6-17/h3-4,7,9,23-24H,5,8H2,1-2H3/b19-18+
InChIKeySGFPKENTNZQBPM-VHEBQXMUSA-N
XLogP2.74
TPSA128.04 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.33
LogP ≤ 52.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-[(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
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
N'-benzoyl-2-ethyl-1,3-dioxoisoindole-5-carbohydrazide
CID 973227
2-cyclohexyl-1,3-dioxo-N'-(3-pyridinylcarbonyl)-5-isoindolinecarbohydrazide
CID 1262106
N'-benzoyl-2-tert-butyl-1,3-dioxoisoindole-5-carbohydrazide
CID 2227718

Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide?
The IUPAC name of N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide (CID 4576520) is N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide.
What is the SMILES notation for N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide?
The canonical SMILES for N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide is CC(C)Cn1c(O)c2ccc(C(=O)/N=N/C(=O)CC#N)cc2c1O.
What is the InChIKey of N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide?
The InChIKey is SGFPKENTNZQBPM-VHEBQXMUSA-N. The full InChI is InChI=1S/C16H16N4O4/c1-9(2)8-20-15(23)11-4-3-10(7-12(11)16(20)24)14(22)19-18-13(21)5-6-17/h3-4,7,9,23-24H,5,8H2,1-2H3/b19-18+.
What are the key properties of N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide?
N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide has a molecular weight of 328.33 g/mol, XLogP of 2.74, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoacetyl)imino-1,3-dihydroxy-2-(2-methylpropyl)isoindole-5-carboxamide is sourced from PubChem (CID 4576520), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).