methyl 2-amino-6-bromo-3,5-dimethylbenzoate

C10H12BrNO2 — CID 102741946

IUPACmethyl 2-amino-6-bromo-3,5-dimethylbenzoate
SMILESCOC(=O)c1c(N)c(C)cc(C)c1Br
InChIInChI=1S/C10H12BrNO2/c1-5-4-6(2)9(12)7(8(5)11)10(13)14-3/h4H,12H2,1-3H3
InChIKeyCSWAAPYRGBPCDV-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.43
Rot. Bonds1

About methyl 2-amino-6-bromo-3,5-dimethylbenzoate

methyl 2-amino-6-bromo-3,5-dimethylbenzoate (PubChem CID 102741946) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 2-amino-6-bromo-3,5-dimethylbenzoate.

Molecular Properties

Compound Namemethyl 2-amino-6-bromo-3,5-dimethylbenzoate
PubChem CID102741946
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 2-amino-6-bromo-3,5-dimethylbenzoate
SMILESCOC(=O)c1c(N)c(C)cc(C)c1Br
InChIInChI=1S/C10H12BrNO2/c1-5-4-6(2)9(12)7(8(5)11)10(13)14-3/h4H,12H2,1-3H3
InChIKeyCSWAAPYRGBPCDV-UHFFFAOYSA-N
XLogP2.43
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 2-amino-6-bromo-5-methoxy-3-methylbenzoate
CID 151904268
methyl 2-amino-6-bromo-3-methylbenzoate
CID 60836124
methyl 3-amino-2,6-dichloro-4-methylbenzoate
CID 58277770
methyl 3-amino-2-bromo-6-methylbenzoate
CID 131481645
methyl 2-amino-6-fluoro-5-methoxy-3-methylbenzoate
CID 102741920
methyl 3-bromo-2,6-dimethoxy-4-methylbenzoate
CID 121224482
methyl 5-amino-6-methyl-1,3-benzodioxole-4-carboxylate
CID 59549391
2-amino-3-bromo-4,6-dimethylbenzoic acid
CID 139311002
methyl 3-bromo-2,4-dihydroxy-6-methylbenzoate
CID 10858235
dimethyl 3-bromo-4,5-dimethylbenzene-1,2-dicarboxylate
CID 164920115
methyl 2,6-diamino-4-methylbenzoate
CID 57005581
methyl 2,6-dibromo-3,5-dihydroxybenzoate
CID 2748027

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-6-bromo-3,5-dimethylbenzoate?
The IUPAC name of methyl 2-amino-6-bromo-3,5-dimethylbenzoate (CID 102741946) is methyl 2-amino-6-bromo-3,5-dimethylbenzoate.
What is the SMILES notation for methyl 2-amino-6-bromo-3,5-dimethylbenzoate?
The canonical SMILES for methyl 2-amino-6-bromo-3,5-dimethylbenzoate is COC(=O)c1c(N)c(C)cc(C)c1Br.
What is the InChIKey of methyl 2-amino-6-bromo-3,5-dimethylbenzoate?
The InChIKey is CSWAAPYRGBPCDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-5-4-6(2)9(12)7(8(5)11)10(13)14-3/h4H,12H2,1-3H3.
What are the key properties of methyl 2-amino-6-bromo-3,5-dimethylbenzoate?
methyl 2-amino-6-bromo-3,5-dimethylbenzoate has a molecular weight of 258.11 g/mol, XLogP of 2.43, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-6-bromo-3,5-dimethylbenzoate is sourced from PubChem (CID 102741946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).