2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide

C17H14N4O4 — CID 973451

IUPAC2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide
SMILESCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cccnc3)cc2c1O
InChIInChI=1S/C17H14N4O4/c1-2-21-16(24)12-6-5-10(8-13(12)17(21)25)14(22)19-20-15(23)11-4-3-7-18-9-11/h3-9,24-25H,2H2,1H3/b20-19+
InChIKeyKAEXECKBWPJSJQ-FMQUCBEESA-N
MW338.32 g/mol
LogP2.90
Rot. Bonds3

About 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide

2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide (PubChem CID 973451) has the molecular formula C17H14N4O4 and a molecular weight of 338.32 g/mol. Its IUPAC name is 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide.

Molecular Properties

Compound Name2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide
PubChem CID973451
Molecular FormulaC17H14N4O4
Molecular Weight338.32 g/mol
Exact Mass338.10
IUPAC Name2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide
SMILESCCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cccnc3)cc2c1O
InChIInChI=1S/C17H14N4O4/c1-2-21-16(24)12-6-5-10(8-13(12)17(21)25)14(22)19-20-15(23)11-4-3-7-18-9-11/h3-9,24-25H,2H2,1H3/b20-19+
InChIKeyKAEXECKBWPJSJQ-FMQUCBEESA-N
XLogP2.90
TPSA117.14 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.32
LogP ≤ 52.90
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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Frequently Asked Questions

What is the IUPAC name of 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide?
The IUPAC name of 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide (CID 973451) is 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide.
What is the SMILES notation for 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide?
The canonical SMILES for 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide is CCn1c(O)c2ccc(C(=O)/N=N/C(=O)c3cccnc3)cc2c1O.
What is the InChIKey of 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide?
The InChIKey is KAEXECKBWPJSJQ-FMQUCBEESA-N. The full InChI is InChI=1S/C17H14N4O4/c1-2-21-16(24)12-6-5-10(8-13(12)17(21)25)14(22)19-20-15(23)11-4-3-7-18-9-11/h3-9,24-25H,2H2,1H3/b20-19+.
What are the key properties of 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide?
2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide has a molecular weight of 338.32 g/mol, XLogP of 2.90, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-ethyl-1,3-dihydroxy-N-(pyridine-3-carbonylimino)isoindole-5-carboxamide is sourced from PubChem (CID 973451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).