methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate

C12H14BrNO2 — CID 169476319

IUPACmethyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCBr)cc(N)c1C
InChIInChI=1S/C12H14BrNO2/c1-8-10(12(15)16-2)6-9(4-3-5-13)7-11(8)14/h3-4,6-7H,5,14H2,1-2H3
InChIKeyQHMFXFDNDFIWFG-UHFFFAOYSA-N
MW284.15 g/mol
LogP2.77
Rot. Bonds3

About methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate

methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate (PubChem CID 169476319) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate.

Molecular Properties

Compound Namemethyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
PubChem CID169476319
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
SMILESCOC(=O)c1cc(C=CCBr)cc(N)c1C
InChIInChI=1S/C12H14BrNO2/c1-8-10(12(15)16-2)6-9(4-3-5-13)7-11(8)14/h3-4,6-7H,5,14H2,1-2H3
InChIKeyQHMFXFDNDFIWFG-UHFFFAOYSA-N
XLogP2.77
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

methyl 5-(4-acetamidobut-1-enyl)-3-amino-2-methylbenzoate
CID 170489571
3-(3-amino-5-methoxycarbonyl-4-methylphenyl)prop-2-enoic acid
CID 169461014
methyl 5-[(E)-3-methoxyprop-1-enyl]-2,3-dimethylbenzoate
CID 70497670
methyl 3-amino-5-iodo-2-methylbenzoate
CID 131332770
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
CID 169476085
methyl 5-(4-hydroxybut-1-enyl)-2-methyl-3-nitrobenzoate
CID 170477519
methyl 4-(3-acetamidoprop-1-enyl)-2-aminobenzoate
CID 169466105
4-(3-methoxycarbonyl-4-methyl-5-nitrophenyl)but-3-enoic acid
CID 170484510
5-(3-bromoprop-1-enyl)-2-methyl-3-nitrobenzoic acid
CID 169476355
methyl 2-amino-5-(3-ethoxy-3-oxoprop-1-enyl)benzoate
CID 169480837
methyl 3-amino-2-methyl-5-[3-sulfanyl-2-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)prop-1-enyl]benzoate
CID 170803863
methyl 2-amino-5-(4-ethoxy-4-oxobut-1-enyl)pyridine-3-carboxylate
CID 170796737

Frequently Asked Questions

What is the IUPAC name of methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate?
The IUPAC name of methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate (CID 169476319) is methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate.
What is the SMILES notation for methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate?
The canonical SMILES for methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate is COC(=O)c1cc(C=CCBr)cc(N)c1C.
What is the InChIKey of methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate?
The InChIKey is QHMFXFDNDFIWFG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-8-10(12(15)16-2)6-9(4-3-5-13)7-11(8)14/h3-4,6-7H,5,14H2,1-2H3.
What are the key properties of methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate?
methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate has a molecular weight of 284.15 g/mol, XLogP of 2.77, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate is sourced from PubChem (CID 169476319), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).