dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate

C17H14BrNO5 — CID 135595464

IUPACdimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2cc(Br)ccc2O)cc(C(=O)OC)c1
InChIInChI=1S/C17H14BrNO5/c1-23-16(21)10-5-11(17(22)24-2)8-14(7-10)19-9-12-6-13(18)3-4-15(12)20/h3-9,20H,1-2H3/b19-9+
InChIKeyOASZPBORMLRBQF-DJKKODMXSA-N
MW392.21 g/mol
LogP3.48
Rot. Bonds4

About dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate

dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate (PubChem CID 135595464) has the molecular formula C17H14BrNO5 and a molecular weight of 392.21 g/mol. Its IUPAC name is dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate.

Molecular Properties

Compound Namedimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
PubChem CID135595464
Molecular FormulaC17H14BrNO5
Molecular Weight392.21 g/mol
Exact Mass391.01
IUPAC Namedimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
SMILESCOC(=O)c1cc(/N=C/c2cc(Br)ccc2O)cc(C(=O)OC)c1
InChIInChI=1S/C17H14BrNO5/c1-23-16(21)10-5-11(17(22)24-2)8-14(7-10)19-9-12-6-13(18)3-4-15(12)20/h3-9,20H,1-2H3/b19-9+
InChIKeyOASZPBORMLRBQF-DJKKODMXSA-N
XLogP3.48
TPSA85.19 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.21
LogP ≤ 53.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

dimethyl 5-[(5-chloro-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595456
dimethyl 5-[(2-hydroxy-5-methoxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595457
dimethyl 5-[(2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate
CID 135595463
methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
CID 1480080
dimethyl 5-(5-bromo-2-hydroxybenzoyl)benzene-1,3-dicarboxylate
CID 142741692
methyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]-2-morpholin-4-ylbenzoate
CID 135633379
N-[4-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-N-methylacetamide
CID 913370
4-bromo-2-[(4-sulfanylphenyl)iminomethyl]phenol
CID 135692449
4-bromo-2-[(4-fluorophenyl)iminomethyl]phenol
CID 707393
4-bromo-2-[(3-ethylphenyl)iminomethyl]phenol
CID 135657383
methyl 4-[(2,4-dihydroxyphenyl)methylideneamino]benzoate
CID 623233
1-[3-[(5-bromo-2-hydroxyphenyl)methylideneamino]phenyl]-3-(4-bromophenyl)prop-2-en-1-one
CID 3562174

Frequently Asked Questions

What is the IUPAC name of dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate?
The IUPAC name of dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate (CID 135595464) is dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate.
What is the SMILES notation for dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate?
The canonical SMILES for dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate is COC(=O)c1cc(/N=C/c2cc(Br)ccc2O)cc(C(=O)OC)c1.
What is the InChIKey of dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate?
The InChIKey is OASZPBORMLRBQF-DJKKODMXSA-N. The full InChI is InChI=1S/C17H14BrNO5/c1-23-16(21)10-5-11(17(22)24-2)8-14(7-10)19-9-12-6-13(18)3-4-15(12)20/h3-9,20H,1-2H3/b19-9+.
What are the key properties of dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate?
dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate has a molecular weight of 392.21 g/mol, XLogP of 3.48, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 5-[(5-bromo-2-hydroxyphenyl)methylideneamino]benzene-1,3-dicarboxylate is sourced from PubChem (CID 135595464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).