methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate

C9H10BrNO2S — CID 138688212

IUPACmethyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Br)s1)CN
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)6(5-11)4-7-2-3-8(10)14-7/h2-4H,5,11H2,1H3/b6-4+
InChIKeyCNMMOHPPJVFSBF-GQCTYLIASA-N
MW276.16 g/mol
LogP2.03
Rot. Bonds3

About methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate

methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate (PubChem CID 138688212) has the molecular formula C9H10BrNO2S and a molecular weight of 276.16 g/mol. Its IUPAC name is methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate
PubChem CID138688212
Molecular FormulaC9H10BrNO2S
Molecular Weight276.16 g/mol
Exact Mass274.96
IUPAC Namemethyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate
SMILESCOC(=O)/C(=C/c1ccc(Br)s1)CN
InChIInChI=1S/C9H10BrNO2S/c1-13-9(12)6(5-11)4-7-2-3-8(10)14-7/h2-4H,5,11H2,1H3/b6-4+
InChIKeyCNMMOHPPJVFSBF-GQCTYLIASA-N
XLogP2.03
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.16
LogP ≤ 52.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The IUPAC name of methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate (CID 138688212) is methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate.
What is the SMILES notation for methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The canonical SMILES for methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate is COC(=O)/C(=C/c1ccc(Br)s1)CN.
What is the InChIKey of methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate?
The InChIKey is CNMMOHPPJVFSBF-GQCTYLIASA-N. The full InChI is InChI=1S/C9H10BrNO2S/c1-13-9(12)6(5-11)4-7-2-3-8(10)14-7/h2-4H,5,11H2,1H3/b6-4+.
What are the key properties of methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate?
methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate has a molecular weight of 276.16 g/mol, XLogP of 2.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-2-(aminomethyl)-3-(5-bromothiophen-2-yl)prop-2-enoate is sourced from PubChem (CID 138688212), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).