(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate

C19H21Br2NO4 — CID 159737409

IUPAC(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate
SMILESC=NC(O)c1cc(Br)ccc1C.COC(=O)C(O)c1cc(Br)ccc1C
InChIInChI=1S/C10H11BrO3.C9H10BrNO/c1-6-3-4-7(11)5-8(6)9(12)10(13)14-2;1-6-3-4-7(10)5-8(6)9(12)11-2/h3-5,9,12H,1-2H3;3-5,9,12H,2H2,1H3
InChIKeyNBZXMRGEBWAWJH-UHFFFAOYSA-N
MW487.19 g/mol
LogP4.41
Rot. Bonds4

About (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate

(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate (PubChem CID 159737409) has the molecular formula C19H21Br2NO4 and a molecular weight of 487.19 g/mol. Its IUPAC name is (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate.

Molecular Properties

Compound Name(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate
PubChem CID159737409
Molecular FormulaC19H21Br2NO4
Molecular Weight487.19 g/mol
Exact Mass484.98
IUPAC Name(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate
SMILESC=NC(O)c1cc(Br)ccc1C.COC(=O)C(O)c1cc(Br)ccc1C
InChIInChI=1S/C10H11BrO3.C9H10BrNO/c1-6-3-4-7(11)5-8(6)9(12)10(13)14-2;1-6-3-4-7(10)5-8(6)9(12)11-2/h3-5,9,12H,1-2H3;3-5,9,12H,2H2,1H3
InChIKeyNBZXMRGEBWAWJH-UHFFFAOYSA-N
XLogP4.41
TPSA79.12 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500487.19
LogP ≤ 54.41
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-2-(5-bromo-2-methylphenyl)acetate
CID 116856962
methyl 2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 62213936
methyl (2R)-2-(5-bromo-2-fluorophenyl)-2-hydroxyacetate
CID 94376434
methyl 2-(5-bromo-2-propan-2-ylphenyl)-2-hydroxyacetate
CID 117463058
methyl 2-(5-bromo-2-methylphenyl)-2-(methylamino)acetate
CID 116857044
methyl 2-acetamido-2-(5-bromo-2-methylphenyl)acetate
CID 116860631
methyl 2-hydroxy-2-(3,4,5-trimethylphenyl)acetate
CID 117297734
methyl 2-(5-bromo-2,3-dihydroxyphenyl)-2-hydroxyacetate
CID 117443512
methyl 2-(2-bromo-5-fluorophenyl)-2-hydroxyacetate
CID 103946884
methyl 2-hydroxy-2-(3-hydroxy-2,4-dimethylphenyl)acetate
CID 117300134
3-(5-bromo-2-methylphenyl)-2,3-dihydroxypropanoic acid
CID 170825023
methyl 2-(2,3-dimethoxy-4-methylphenyl)-2-hydroxyacetate
CID 117353034

Frequently Asked Questions

What is the IUPAC name of (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate?
The IUPAC name of (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate (CID 159737409) is (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate.
What is the SMILES notation for (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate?
The canonical SMILES for (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate is C=NC(O)c1cc(Br)ccc1C.COC(=O)C(O)c1cc(Br)ccc1C.
What is the InChIKey of (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate?
The InChIKey is NBZXMRGEBWAWJH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrO3.C9H10BrNO/c1-6-3-4-7(11)5-8(6)9(12)10(13)14-2;1-6-3-4-7(10)5-8(6)9(12)11-2/h3-5,9,12H,1-2H3;3-5,9,12H,2H2,1H3.
What are the key properties of (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate?
(5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate has a molecular weight of 487.19 g/mol, XLogP of 4.41, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-2-methylphenyl)-(methylideneamino)methanol;methyl 2-(5-bromo-2-methylphenyl)-2-hydroxyacetate is sourced from PubChem (CID 159737409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).