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

C18H12Br2N2O4 — CID 135867745

IUPACN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H12Br2N2O4/c19-14-7-12(16(24)15(20)17(14)25)8-21-22-18(26)11-2-1-10-6-13(23)4-3-9(10)5-11/h1-8,23-25H,(H,22,26)/b21-8+
InChIKeyMYBCHHADPOJNDY-ODCIPOBUSA-N
MW480.11 g/mol
LogP4.25
Rot. Bonds3

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

N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide (PubChem CID 135867745) has the molecular formula C18H12Br2N2O4 and a molecular weight of 480.11 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide
PubChem CID135867745
Molecular FormulaC18H12Br2N2O4
Molecular Weight480.11 g/mol
Exact Mass477.92
IUPAC NameN-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide
SMILESO=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(O)ccc2c1
InChIInChI=1S/C18H12Br2N2O4/c19-14-7-12(16(24)15(20)17(14)25)8-21-22-18(26)11-2-1-10-6-13(23)4-3-9(10)5-11/h1-8,23-25H,(H,22,26)/b21-8+
InChIKeyMYBCHHADPOJNDY-ODCIPOBUSA-N
XLogP4.25
TPSA102.15 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.11
LogP ≤ 54.25
H-Bond Donors ≤ 54
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]-6-hydroxynaphthalene-2-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide (CID 135867745) is N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide is O=C(N/N=C/c1cc(Br)c(O)c(Br)c1O)c1ccc2cc(O)ccc2c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide?
The InChIKey is MYBCHHADPOJNDY-ODCIPOBUSA-N. The full InChI is InChI=1S/C18H12Br2N2O4/c19-14-7-12(16(24)15(20)17(14)25)8-21-22-18(26)11-2-1-10-6-13(23)4-3-9(10)5-11/h1-8,23-25H,(H,22,26)/b21-8+.
What are the key properties of N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide?
N-[(E)-(3,5-dibromo-2,4-dihydroxyphenyl)methylideneamino]-6-hydroxynaphthalene-2-carboxamide has a molecular weight of 480.11 g/mol, XLogP of 4.25, 3 rotatable bonds, 4 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]-6-hydroxynaphthalene-2-carboxamide is sourced from PubChem (CID 135867745), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).