methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate

C16H14BrNO4 — CID 1480080

IUPACmethyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc(Br)cc(OC)c2O)c1
InChIInChI=1S/C16H14BrNO4/c1-21-14-8-12(17)6-11(15(14)19)9-18-13-5-3-4-10(7-13)16(20)22-2/h3-9,19H,1-2H3/b18-9+
InChIKeyKUWRACDEQVRCPO-GIJQJNRQSA-N
MW364.20 g/mol
LogP3.70
Rot. Bonds4

About methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate

methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate (PubChem CID 1480080) has the molecular formula C16H14BrNO4 and a molecular weight of 364.20 g/mol. Its IUPAC name is methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate.

Molecular Properties

Compound Namemethyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
PubChem CID1480080
Molecular FormulaC16H14BrNO4
Molecular Weight364.20 g/mol
Exact Mass363.01
IUPAC Namemethyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate
SMILESCOC(=O)c1cccc(/N=C/c2cc(Br)cc(OC)c2O)c1
InChIInChI=1S/C16H14BrNO4/c1-21-14-8-12(17)6-11(15(14)19)9-18-13-5-3-4-10(7-13)16(20)22-2/h3-9,19H,1-2H3/b18-9+
InChIKeyKUWRACDEQVRCPO-GIJQJNRQSA-N
XLogP3.70
TPSA68.12 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.20
LogP ≤ 53.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate?
The IUPAC name of methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate (CID 1480080) is methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate.
What is the SMILES notation for methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate?
The canonical SMILES for methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate is COC(=O)c1cccc(/N=C/c2cc(Br)cc(OC)c2O)c1.
What is the InChIKey of methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate?
The InChIKey is KUWRACDEQVRCPO-GIJQJNRQSA-N. The full InChI is InChI=1S/C16H14BrNO4/c1-21-14-8-12(17)6-11(15(14)19)9-18-13-5-3-4-10(7-13)16(20)22-2/h3-9,19H,1-2H3/b18-9+.
What are the key properties of methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate?
methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate has a molecular weight of 364.20 g/mol, XLogP of 3.70, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-[(5-bromo-2-hydroxy-3-methoxyphenyl)methylideneamino]benzoate is sourced from PubChem (CID 1480080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).