methyl 3-amino-3-(4-bromophenyl)prop-2-enoate

C10H10BrNO2 — CID 72511152

IUPACmethyl 3-amino-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)C=C(N)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3
InChIKeyLGDWGXKJKSZQIY-UHFFFAOYSA-N
MW256.10 g/mol
LogP1.92
Rot. Bonds2

About methyl 3-amino-3-(4-bromophenyl)prop-2-enoate

methyl 3-amino-3-(4-bromophenyl)prop-2-enoate (PubChem CID 72511152) has the molecular formula C10H10BrNO2 and a molecular weight of 256.10 g/mol. Its IUPAC name is methyl 3-amino-3-(4-bromophenyl)prop-2-enoate.

Molecular Properties

Compound Namemethyl 3-amino-3-(4-bromophenyl)prop-2-enoate
PubChem CID72511152
Molecular FormulaC10H10BrNO2
Molecular Weight256.10 g/mol
Exact Mass254.99
IUPAC Namemethyl 3-amino-3-(4-bromophenyl)prop-2-enoate
SMILESCOC(=O)C=C(N)c1ccc(Br)cc1
InChIInChI=1S/C10H10BrNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3
InChIKeyLGDWGXKJKSZQIY-UHFFFAOYSA-N
XLogP1.92
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.10
LogP ≤ 51.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 3-amino-3-(4-bromophenyl)prop-2-enoate?
The IUPAC name of methyl 3-amino-3-(4-bromophenyl)prop-2-enoate (CID 72511152) is methyl 3-amino-3-(4-bromophenyl)prop-2-enoate.
What is the SMILES notation for methyl 3-amino-3-(4-bromophenyl)prop-2-enoate?
The canonical SMILES for methyl 3-amino-3-(4-bromophenyl)prop-2-enoate is COC(=O)C=C(N)c1ccc(Br)cc1.
What is the InChIKey of methyl 3-amino-3-(4-bromophenyl)prop-2-enoate?
The InChIKey is LGDWGXKJKSZQIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrNO2/c1-14-10(13)6-9(12)7-2-4-8(11)5-3-7/h2-6H,12H2,1H3.
What are the key properties of methyl 3-amino-3-(4-bromophenyl)prop-2-enoate?
methyl 3-amino-3-(4-bromophenyl)prop-2-enoate has a molecular weight of 256.10 g/mol, XLogP of 1.92, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-amino-3-(4-bromophenyl)prop-2-enoate is sourced from PubChem (CID 72511152), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).