methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate

C11H12BrNO2 — CID 169476085

IUPACmethyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCBr)c1N
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)9-6-2-4-8(10(9)13)5-3-7-12/h2-6H,7,13H2,1H3
InChIKeyBLTGSYCCVRGDFV-UHFFFAOYSA-N
MW270.13 g/mol
LogP2.46
Rot. Bonds3

About methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate

methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate (PubChem CID 169476085) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate.

Molecular Properties

Compound Namemethyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
PubChem CID169476085
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl 2-amino-3-(3-bromoprop-1-enyl)benzoate
SMILESCOC(=O)c1cccc(C=CCBr)c1N
InChIInChI=1S/C11H12BrNO2/c1-15-11(14)9-6-2-4-8(10(9)13)5-3-7-12/h2-6H,7,13H2,1H3
InChIKeyBLTGSYCCVRGDFV-UHFFFAOYSA-N
XLogP2.46
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.13
LogP ≤ 52.46
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 2-amino-3-[(E)-pent-1-enyl]benzoate
CID 141489164
methyl 2-amino-3-(4-amino-4-oxobut-1-enyl)benzoate
CID 170798557
methyl 3-(3-acetylsulfanylprop-1-enyl)-2-aminobenzoate
CID 169457859
methyl 2-amino-3-[3-[(2-methylpropan-2-yl)oxycarbonylamino]prop-1-enyl]benzoate
CID 169468149
3-(2-amino-3-methoxycarbonylphenyl)prop-2-enoic acid
CID 169460852
methyl 2-amino-3-(2-amino-3-methoxycarbonylphenyl)benzoate
CID 167435975
methyl 4-(2-amino-3-methylphenyl)but-3-enoate
CID 170500603
methyl 2-amino-3-propanoylbenzoate
CID 134648415
methyl 2-[(E)-4-hydroxybut-1-enyl]benzoate
CID 135084302
2-amino-3-methoxycarbonylbenzoic acid
CID 2794812
methyl 1-aminonaphthalene-2-carboxylate
CID 18006268
methyl 3-amino-5-(3-bromoprop-1-enyl)-2-methylbenzoate
CID 169476319

Frequently Asked Questions

What is the IUPAC name of methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate?
The IUPAC name of methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate (CID 169476085) is methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate.
What is the SMILES notation for methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate?
The canonical SMILES for methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate is COC(=O)c1cccc(C=CCBr)c1N.
What is the InChIKey of methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate?
The InChIKey is BLTGSYCCVRGDFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-15-11(14)9-6-2-4-8(10(9)13)5-3-7-12/h2-6H,7,13H2,1H3.
What are the key properties of methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate?
methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate has a molecular weight of 270.13 g/mol, XLogP of 2.46, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-amino-3-(3-bromoprop-1-enyl)benzoate is sourced from PubChem (CID 169476085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).