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

C18H11Br3N2O3 — CID 135867746

IUPAC6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C18H11Br3N2O3/c19-13-4-3-9-5-11(2-1-10(9)6-13)18(26)23-22-8-12-7-14(20)17(25)15(21)16(12)24/h1-8,24-25H,(H,23,26)/b22-8+
InChIKeyLDEONHKKHKVPNL-GZIVZEMBSA-N
MW543.01 g/mol
LogP5.30
Rot. Bonds3

About 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide

6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide (PubChem CID 135867746) has the molecular formula C18H11Br3N2O3 and a molecular weight of 543.01 g/mol. Its IUPAC name is 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide.

Molecular Properties

Compound Name6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
PubChem CID135867746
Molecular FormulaC18H11Br3N2O3
Molecular Weight543.01 g/mol
Exact Mass539.83
IUPAC Name6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(Br)ccc2c1
InChIInChI=1S/C18H11Br3N2O3/c19-13-4-3-9-5-11(2-1-10(9)6-13)18(26)23-22-8-12-7-14(20)17(25)15(21)16(12)24/h1-8,24-25H,(H,23,26)/b22-8+
InChIKeyLDEONHKKHKVPNL-GZIVZEMBSA-N
XLogP5.30
TPSA81.92 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500543.01
LogP ≤ 55.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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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Related Compounds

3-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135579623
4-bromo-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135867733
N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]naphthalene-2-carbohydrazide
CID 135867735
4-tert-butyl-N'-[(1E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylidene]benzohydrazide
CID 135867737
Fto-IN-13
CID 135641258
3-Bromo-4-hydroxy-benzoic acid (4-hydroxy-naphthalen-1-ylmethylene)-hydrazide
CID 135544439
N'-(5-bromo-2-hydroxybenzylidene)-3-hydroxy-2-naphthohydrazide
CID 135459005
Carbohydrazide derivative, 3h
CID 135579261
Carbohydrazide derivative, 5c
CID 135867740
Carbohydrazide derivative, 5e
CID 135867742
Carbohydrazide derivative, 5f
CID 135867743
Carbohydrazide derivative, 5g
CID 135867744

Frequently Asked Questions

What is the IUPAC name of 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide?
The IUPAC name of 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide (CID 135867746) is 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide.
What is the SMILES notation for 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide?
The canonical SMILES for 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(Br)ccc2c1.
What is the InChIKey of 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide?
The InChIKey is LDEONHKKHKVPNL-GZIVZEMBSA-N. The full InChI is InChI=1S/C18H11Br3N2O3/c19-13-4-3-9-5-11(2-1-10(9)6-13)18(26)23-22-8-12-7-14(20)17(25)15(21)16(12)24/h1-8,24-25H,(H,23,26)/b22-8+.
What are the key properties of 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide?
6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide has a molecular weight of 543.01 g/mol, XLogP of 5.30, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-bromo-N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]naphthalene-2-carboxamide is sourced from PubChem (CID 135867746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).