N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide

C17H13N3O4 — CID 137133432

IUPACN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccnc2ccccc12
InChIInChI=1S/C17H13N3O4/c21-14-6-5-10(15(22)16(14)23)9-19-20-17(24)12-7-8-18-13-4-2-1-3-11(12)13/h1-9,21-23H,(H,20,24)/b19-9+
InChIKeyBXWPLPQUBHQSIA-DJKKODMXSA-N
MW323.31 g/mol
LogP2.12
Rot. Bonds3

About N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide

N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide (PubChem CID 137133432) has the molecular formula C17H13N3O4 and a molecular weight of 323.31 g/mol. Its IUPAC name is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide
PubChem CID137133432
Molecular FormulaC17H13N3O4
Molecular Weight323.31 g/mol
Exact Mass323.09
IUPAC NameN-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide
SMILESO=C(N/N=C/c1ccc(O)c(O)c1O)c1ccnc2ccccc12
InChIInChI=1S/C17H13N3O4/c21-14-6-5-10(15(22)16(14)23)9-19-20-17(24)12-7-8-18-13-4-2-1-3-11(12)13/h1-9,21-23H,(H,20,24)/b19-9+
InChIKeyBXWPLPQUBHQSIA-DJKKODMXSA-N
XLogP2.12
TPSA115.04 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.31
LogP ≤ 52.12
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'hzone_phenol_B(215)', 'substructure': 'N/A'}, {'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The IUPAC name of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide (CID 137133432) is N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide.
What is the SMILES notation for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The canonical SMILES for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide is O=C(N/N=C/c1ccc(O)c(O)c1O)c1ccnc2ccccc12.
What is the InChIKey of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
The InChIKey is BXWPLPQUBHQSIA-DJKKODMXSA-N. The full InChI is InChI=1S/C17H13N3O4/c21-14-6-5-10(15(22)16(14)23)9-19-20-17(24)12-7-8-18-13-4-2-1-3-11(12)13/h1-9,21-23H,(H,20,24)/b19-9+.
What are the key properties of N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide?
N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide has a molecular weight of 323.31 g/mol, XLogP of 2.12, 3 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3,4-trihydroxyphenyl)methylideneamino]quinoline-4-carboxamide is sourced from PubChem (CID 137133432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).