N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide

C15H13Br2N3O3 — CID 135578986

IUPACN-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
SMILESCOc1cc(Br)c(Br)c(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIInChI=1S/C15H13Br2N3O3/c1-8-3-4-9(6-18-8)15(22)20-19-7-10-13(17)11(16)5-12(23-2)14(10)21/h3-7,21H,1-2H3,(H,20,22)/b19-7+
InChIKeyOEKBQDSIAVNHRJ-FBCYGCLPSA-N
MW443.10 g/mol
LogP3.39
Rot. Bonds4

About N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide

N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide (PubChem CID 135578986) has the molecular formula C15H13Br2N3O3 and a molecular weight of 443.10 g/mol. Its IUPAC name is N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
PubChem CID135578986
Molecular FormulaC15H13Br2N3O3
Molecular Weight443.10 g/mol
Exact Mass440.93
IUPAC NameN-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
SMILESCOc1cc(Br)c(Br)c(/C=N/NC(=O)c2ccc(C)nc2)c1O
InChIInChI=1S/C15H13Br2N3O3/c1-8-3-4-9(6-18-8)15(22)20-19-7-10-13(17)11(16)5-12(23-2)14(10)21/h3-7,21H,1-2H3,(H,20,22)/b19-7+
InChIKeyOEKBQDSIAVNHRJ-FBCYGCLPSA-N
XLogP3.39
TPSA83.81 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500443.10
LogP ≤ 53.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hzone_phenol_A(479)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-3-fluorobenzamide
CID 136793261
N-[(Z)-(5-chloro-2-hydroxy-3-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135643439
N-[(Z)-(3,5-dibromo-4-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135643416
methyl N-[(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 4598161
methyl N-[(Z)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 136747503
N-[(2-hydroxy-3-methoxy-5-nitrophenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 3616787
N-[(E)-(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]-2-methoxybenzamide
CID 139301914
N-[(2,3-dibromo-5-ethoxy-6-hydroxyphenyl)methylideneamino]pyridine-4-carboxamide
CID 4518563
N-[(Z)-(2,3-dichloro-5-ethoxy-6-hydroxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 135641587
tert-butyl N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]carbamate
CID 135642273
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-2-phenylacetamide
CID 135578539
N-[(4-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide
CID 583796

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
The IUPAC name of N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide (CID 135578986) is N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide.
What is the SMILES notation for N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
The canonical SMILES for N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide is COc1cc(Br)c(Br)c(/C=N/NC(=O)c2ccc(C)nc2)c1O.
What is the InChIKey of N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
The InChIKey is OEKBQDSIAVNHRJ-FBCYGCLPSA-N. The full InChI is InChI=1S/C15H13Br2N3O3/c1-8-3-4-9(6-18-8)15(22)20-19-7-10-13(17)11(16)5-12(23-2)14(10)21/h3-7,21H,1-2H3,(H,20,22)/b19-7+.
What are the key properties of N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide?
N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide has a molecular weight of 443.10 g/mol, XLogP of 3.39, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(2,3-dibromo-6-hydroxy-5-methoxyphenyl)methylideneamino]-6-methylpyridine-3-carboxamide is sourced from PubChem (CID 135578986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).