N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide

C12H11N3O4 — CID 2953749

IUPACN-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide
SMILESCC(=O)/N=N/C(=O)c1ccc2c(O)n(C)c(O)c2c1
InChIInChI=1S/C12H11N3O4/c1-6(16)13-14-10(17)7-3-4-8-9(5-7)12(19)15(2)11(8)18/h3-5,18-19H,1-2H3/b14-13+
InChIKeyNXSICSPCYGYBIP-BUHFOSPRSA-N
MW261.24 g/mol
LogP1.73
Rot. Bonds1

About N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide

N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide (PubChem CID 2953749) has the molecular formula C12H11N3O4 and a molecular weight of 261.24 g/mol. Its IUPAC name is N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide.

Molecular Properties

Compound NameN-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide
PubChem CID2953749
Molecular FormulaC12H11N3O4
Molecular Weight261.24 g/mol
Exact Mass261.07
IUPAC NameN-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide
SMILESCC(=O)/N=N/C(=O)c1ccc2c(O)n(C)c(O)c2c1
InChIInChI=1S/C12H11N3O4/c1-6(16)13-14-10(17)7-3-4-8-9(5-7)12(19)15(2)11(8)18/h3-5,18-19H,1-2H3/b14-13+
InChIKeyNXSICSPCYGYBIP-BUHFOSPRSA-N
XLogP1.73
TPSA104.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.24
LogP ≤ 51.73
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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Frequently Asked Questions

What is the IUPAC name of N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide?
The IUPAC name of N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide (CID 2953749) is N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide.
What is the SMILES notation for N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide?
The canonical SMILES for N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide is CC(=O)/N=N/C(=O)c1ccc2c(O)n(C)c(O)c2c1.
What is the InChIKey of N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide?
The InChIKey is NXSICSPCYGYBIP-BUHFOSPRSA-N. The full InChI is InChI=1S/C12H11N3O4/c1-6(16)13-14-10(17)7-3-4-8-9(5-7)12(19)15(2)11(8)18/h3-5,18-19H,1-2H3/b14-13+.
What are the key properties of N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide?
N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide has a molecular weight of 261.24 g/mol, XLogP of 1.73, 1 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-acetylimino-1,3-dihydroxy-2-methylisoindole-5-carboxamide is sourced from PubChem (CID 2953749), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).