N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide

C13H9Br2N3O3 — CID 135459112

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1
InChIInChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
InChIKeyPYVJEAZDEZTGIS-UBKPWBPPSA-N
MW415.04 g/mol
LogP2.78
Rot. Bonds3

About N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide (PubChem CID 135459112) has the molecular formula C13H9Br2N3O3 and a molecular weight of 415.04 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
PubChem CID135459112
Molecular FormulaC13H9Br2N3O3
Molecular Weight415.04 g/mol
Exact Mass412.90
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1
InChIInChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+
InChIKeyPYVJEAZDEZTGIS-UBKPWBPPSA-N
XLogP2.78
TPSA94.81 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500415.04
LogP ≤ 52.78
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide (CID 135459112) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1cccnc1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
The InChIKey is PYVJEAZDEZTGIS-UBKPWBPPSA-N. The full InChI is InChI=1S/C13H9Br2N3O3/c14-9-4-8(11(19)10(15)12(9)20)6-17-18-13(21)7-2-1-3-16-5-7/h1-6,19-20H,(H,18,21)/b17-6+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide has a molecular weight of 415.04 g/mol, XLogP of 2.78, 3 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]pyridine-3-carboxamide is sourced from PubChem (CID 135459112), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).