methyl 3-bromo-5-(dimethylamino)benzoate

C10H12BrNO2 — CID 130652626

IUPACmethyl 3-bromo-5-(dimethylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(N(C)C)c1
InChIInChI=1S/C10H12BrNO2/c1-12(2)9-5-7(10(13)14-3)4-8(11)6-9/h4-6H,1-3H3
InChIKeyPZDXXNLBSWSMTF-UHFFFAOYSA-N
MW258.11 g/mol
LogP2.30
Rot. Bonds2

About methyl 3-bromo-5-(dimethylamino)benzoate

methyl 3-bromo-5-(dimethylamino)benzoate (PubChem CID 130652626) has the molecular formula C10H12BrNO2 and a molecular weight of 258.11 g/mol. Its IUPAC name is methyl 3-bromo-5-(dimethylamino)benzoate.

Molecular Properties

Compound Namemethyl 3-bromo-5-(dimethylamino)benzoate
PubChem CID130652626
Molecular FormulaC10H12BrNO2
Molecular Weight258.11 g/mol
Exact Mass257.01
IUPAC Namemethyl 3-bromo-5-(dimethylamino)benzoate
SMILESCOC(=O)c1cc(Br)cc(N(C)C)c1
InChIInChI=1S/C10H12BrNO2/c1-12(2)9-5-7(10(13)14-3)4-8(11)6-9/h4-6H,1-3H3
InChIKeyPZDXXNLBSWSMTF-UHFFFAOYSA-N
XLogP2.30
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.11
LogP ≤ 52.30
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

methyl 3-bromo-5-(diethylamino)benzoate
CID 146473095
methyl 3-bromo-5-[methoxy(methyl)carbamoyl]benzoate
CID 86677590
ethane;methyl 3-bromo-5-methylbenzoate
CID 143959951
methyl 3-(2-cyanopropan-2-yl)-5-(dimethylamino)benzoate
CID 69275415
methyl 3-[benzoyl(nonyl)amino]-5-bromobenzoate
CID 53244118
dimethyl 5-(N-phenylanilino)benzene-1,3-dicarboxylate
CID 132511760
dimethyl 2,6-dibromobenzene-1,4-dicarboxylate
CID 23245049
methyl 3-bromo-5-(4-fluorophenyl)benzoate
CID 69068418
(3-bromo-5-methoxycarbonylphenyl)methyl-trifluoroboranuide
CID 171374074
methyl 4-(dimethylamino)-2,6-difluorobenzoate
CID 66909134
methyl 3-bromo-5-methylbenzenecarboperoxoate
CID 166686866
methyl 3-bromo-5-(2-cyanopropan-2-yl)benzoate
CID 68955558

Frequently Asked Questions

What is the IUPAC name of methyl 3-bromo-5-(dimethylamino)benzoate?
The IUPAC name of methyl 3-bromo-5-(dimethylamino)benzoate (CID 130652626) is methyl 3-bromo-5-(dimethylamino)benzoate.
What is the SMILES notation for methyl 3-bromo-5-(dimethylamino)benzoate?
The canonical SMILES for methyl 3-bromo-5-(dimethylamino)benzoate is COC(=O)c1cc(Br)cc(N(C)C)c1.
What is the InChIKey of methyl 3-bromo-5-(dimethylamino)benzoate?
The InChIKey is PZDXXNLBSWSMTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO2/c1-12(2)9-5-7(10(13)14-3)4-8(11)6-9/h4-6H,1-3H3.
What are the key properties of methyl 3-bromo-5-(dimethylamino)benzoate?
methyl 3-bromo-5-(dimethylamino)benzoate has a molecular weight of 258.11 g/mol, XLogP of 2.30, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-bromo-5-(dimethylamino)benzoate is sourced from PubChem (CID 130652626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).