3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid

C15H11Br2NO3 — CID 4220651

IUPAC3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H11Br2NO3/c1-8-2-3-9(15(20)21)5-13(8)18-7-10-4-11(16)6-12(17)14(10)19/h2-7,19H,1H3,(H,20,21)/b18-7+
InChIKeyZJOYFHGVNOLYEI-CNHKJKLMSA-N
MW413.07 g/mol
LogP4.67
Rot. Bonds3

About 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid

3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid (PubChem CID 4220651) has the molecular formula C15H11Br2NO3 and a molecular weight of 413.07 g/mol. Its IUPAC name is 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid.

Molecular Properties

Compound Name3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid
PubChem CID4220651
Molecular FormulaC15H11Br2NO3
Molecular Weight413.07 g/mol
Exact Mass410.91
IUPAC Name3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid
SMILESCc1ccc(C(=O)O)cc1/N=C/c1cc(Br)cc(Br)c1O
InChIInChI=1S/C15H11Br2NO3/c1-8-2-3-9(15(20)21)5-13(8)18-7-10-4-11(16)6-12(17)14(10)19/h2-7,19H,1H3,(H,20,21)/b18-7+
InChIKeyZJOYFHGVNOLYEI-CNHKJKLMSA-N
XLogP4.67
TPSA69.89 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.07
LogP ≤ 54.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid?
The IUPAC name of 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid (CID 4220651) is 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid.
What is the SMILES notation for 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid?
The canonical SMILES for 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid is Cc1ccc(C(=O)O)cc1/N=C/c1cc(Br)cc(Br)c1O.
What is the InChIKey of 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid?
The InChIKey is ZJOYFHGVNOLYEI-CNHKJKLMSA-N. The full InChI is InChI=1S/C15H11Br2NO3/c1-8-2-3-9(15(20)21)5-13(8)18-7-10-4-11(16)6-12(17)14(10)19/h2-7,19H,1H3,(H,20,21)/b18-7+.
What are the key properties of 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid?
3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid has a molecular weight of 413.07 g/mol, XLogP of 4.67, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3,5-dibromo-2-hydroxyphenyl)methylideneamino]-4-methylbenzoic acid is sourced from PubChem (CID 4220651), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).