N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

C12H9Br2N3O2 — CID 135771072

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc[nH]1
InChIInChI=1S/C12H9Br2N3O2/c13-8-4-7(11(18)9(14)5-8)6-16-17-12(19)10-2-1-3-15-10/h1-6,15,18H,(H,17,19)/b16-6+
InChIKeyQLXKOZXDYWSBSU-OMCISZLKSA-N
MW387.03 g/mol
LogP3.01
Rot. Bonds3

About N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (PubChem CID 135771072) has the molecular formula C12H9Br2N3O2 and a molecular weight of 387.03 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
PubChem CID135771072
Molecular FormulaC12H9Br2N3O2
Molecular Weight387.03 g/mol
Exact Mass384.91
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc[nH]1
InChIInChI=1S/C12H9Br2N3O2/c13-8-4-7(11(18)9(14)5-8)6-16-17-12(19)10-2-1-3-15-10/h1-6,15,18H,(H,17,19)/b16-6+
InChIKeyQLXKOZXDYWSBSU-OMCISZLKSA-N
XLogP3.01
TPSA77.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500387.03
LogP ≤ 53.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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

6-Methyl-nicotinic acid (5-bromo-2-hydroxy-benzylidene)-hydrazide
CID 135533022
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]pyridine-4-carbohydrazide
CID 135460548
N'-(5-BR-2-HO-Benzylidene)-3-(1-ME-1H-pyrrol-2-YL)-1H-pyrazole-5-carbohydrazide
CID 135547154
(E)-N'-(3,5-Dibromo-2-hydroxybenzylidene)nicotinohydrazide
CID 135512059
N'-(5-Bromo-2-hydroxybenzylidene)-2-pyridinecarbohydrazide
CID 135588610
N-{2-[(2E)-2-(5-bromo-2-hydroxybenzylidene)hydrazino]-2-oxoethyl}isonicotinamide
CID 135517013
5-bromo-2-hydroxy-N'-[(1E)-pyridin-2-ylmethylene]benzohydrazide
CID 9661909
4-bromo-N-(cyclobutylmethyl)-N-[(2-hydroxyphenyl)methyl]-1H-pyrrole-2-carboxamide
CID 73212846
N-({N'-[(E)-(3,5-Dibromo-4-hydroxyphenyl)methylidene]hydrazinecarbonyl}methyl)pyridine-3-carboxamide
CID 135829860
N'-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylidene]pyridine-2-carbohydrazide
CID 135504387
4,5-dibromo-N'-(2-hydroxybenzylidene)-1H-pyrrole-2-carbohydrazide (4a)
CID 136351650
4-bromo-2-hydroxy-N-[(E)-1H-pyrrol-2-ylmethyleneamino]benzamide
CID 135511245

Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide (CID 135771072) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1ccc[nH]1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
The InChIKey is QLXKOZXDYWSBSU-OMCISZLKSA-N. The full InChI is InChI=1S/C12H9Br2N3O2/c13-8-4-7(11(18)9(14)5-8)6-16-17-12(19)10-2-1-3-15-10/h1-6,15,18H,(H,17,19)/b16-6+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide has a molecular weight of 387.03 g/mol, XLogP of 3.01, 3 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-1H-pyrrole-2-carboxamide is sourced from PubChem (CID 135771072), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).