methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate

C15H18BrNO3 — CID 130460129

IUPACmethyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate
SMILESCCC(C)=Cc1c(NC(C)=O)cc(Br)cc1C(=O)OC
InChIInChI=1S/C15H18BrNO3/c1-5-9(2)6-12-13(15(19)20-4)7-11(16)8-14(12)17-10(3)18/h6-8H,5H2,1-4H3,(H,17,18)
InChIKeyWPYWNQQCNRLFHO-UHFFFAOYSA-N
MW340.22 g/mol
LogP4.01
Rot. Bonds4

About methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate

methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate (PubChem CID 130460129) has the molecular formula C15H18BrNO3 and a molecular weight of 340.22 g/mol. Its IUPAC name is methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate
PubChem CID130460129
Molecular FormulaC15H18BrNO3
Molecular Weight340.22 g/mol
Exact Mass339.05
IUPAC Namemethyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate
SMILESCCC(C)=Cc1c(NC(C)=O)cc(Br)cc1C(=O)OC
InChIInChI=1S/C15H18BrNO3/c1-5-9(2)6-12-13(15(19)20-4)7-11(16)8-14(12)17-10(3)18/h6-8H,5H2,1-4H3,(H,17,18)
InChIKeyWPYWNQQCNRLFHO-UHFFFAOYSA-N
XLogP4.01
TPSA55.40 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.22
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

5-bromo-3-(cyclopentylamino)-2-(2-methylbut-1-enyl)benzoic acid
CID 130460165
methyl 5-bromo-3-(cyanomethylamino)-2-methanimidoylbenzoate
CID 134473562
N-(3-acetyl-5-bromo-2-hydroxyphenyl)acetamide
CID 175187814
methyl 5-bromo-3-(cyclopropanecarbonylamino)-2-hydroxybenzoate
CID 168891078
methyl 5-acetamido-2-bromo-4-nitrobenzoate
CID 169494735
methyl 5-bromo-2-(ethylcarbamoylamino)benzoate
CID 799287
methyl 5-bromo-3-(hydroxymethyl)-2-methylbenzoate
CID 170130519
methyl 3,5-dibromo-2-(heptan-4-ylamino)benzoate
CID 63451582
methyl 5-bromo-3-methoxy-2-pentylbenzoate
CID 46846009
methyl 2-acetamido-5-propanoyl-4-(trifluoromethyl)benzoate
CID 59164507
methyl 4-bromo-2-(2-methoxypropanoylamino)benzoate
CID 126841119
methyl 5-bromo-2-butyl-3-hydroxybenzoate
CID 46845882

Frequently Asked Questions

What is the IUPAC name of methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate?
The IUPAC name of methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate (CID 130460129) is methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate.
What is the SMILES notation for methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate?
The canonical SMILES for methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate is CCC(C)=Cc1c(NC(C)=O)cc(Br)cc1C(=O)OC.
What is the InChIKey of methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate?
The InChIKey is WPYWNQQCNRLFHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H18BrNO3/c1-5-9(2)6-12-13(15(19)20-4)7-11(16)8-14(12)17-10(3)18/h6-8H,5H2,1-4H3,(H,17,18).
What are the key properties of methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate?
methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate has a molecular weight of 340.22 g/mol, XLogP of 4.01, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-acetamido-5-bromo-2-(2-methylbut-1-enyl)benzoate is sourced from PubChem (CID 130460129), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).