N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide

C17H11Br2N3O2 — CID 154588486

IUPACN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cnc2ccccc2c1
InChIInChI=1S/C17H11Br2N3O2/c18-13-6-11(16(23)14(19)7-13)9-21-22-17(24)12-5-10-3-1-2-4-15(10)20-8-12/h1-9,23H,(H,22,24)/b21-9+
InChIKeyADVPEORYBWKLSC-ZVBGSRNCSA-N
MW449.10 g/mol
LogP4.23
Rot. Bonds3

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

N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide (PubChem CID 154588486) has the molecular formula C17H11Br2N3O2 and a molecular weight of 449.10 g/mol. Its IUPAC name is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide.

Molecular Properties

Compound NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide
PubChem CID154588486
Molecular FormulaC17H11Br2N3O2
Molecular Weight449.10 g/mol
Exact Mass446.92
IUPAC NameN-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide
SMILESO=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cnc2ccccc2c1
InChIInChI=1S/C17H11Br2N3O2/c18-13-6-11(16(23)14(19)7-13)9-21-22-17(24)12-5-10-3-1-2-4-15(10)20-8-12/h1-9,23H,(H,22,24)/b21-9+
InChIKeyADVPEORYBWKLSC-ZVBGSRNCSA-N
XLogP4.23
TPSA74.58 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500449.10
LogP ≤ 54.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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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Frequently Asked Questions

What is the IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide?
The IUPAC name of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide (CID 154588486) is N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide.
What is the SMILES notation for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide?
The canonical SMILES for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide is O=C(N/N=C/c1cc(Br)cc(Br)c1O)c1cnc2ccccc2c1.
What is the InChIKey of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide?
The InChIKey is ADVPEORYBWKLSC-ZVBGSRNCSA-N. The full InChI is InChI=1S/C17H11Br2N3O2/c18-13-6-11(16(23)14(19)7-13)9-21-22-17(24)12-5-10-3-1-2-4-15(10)20-8-12/h1-9,23H,(H,22,24)/b21-9+.
What are the key properties of N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide?
N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide has a molecular weight of 449.10 g/mol, XLogP of 4.23, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-(3,5-dibromo-2-hydroxyphenyl)methylideneamino]quinoline-3-carboxamide is sourced from PubChem (CID 154588486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).