methyl (Z)-3-(4-bromoanilino)but-2-enoate

C11H12BrNO2 — CID 131865473

IUPACmethyl (Z)-3-(4-bromoanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO2/c1-8(7-11(14)15-2)13-10-5-3-9(12)4-6-10/h3-7,13H,1-2H3/b8-7-
InChIKeyLRSSMTLYMQPNII-FPLPWBNLSA-N
MW270.13 g/mol
LogP2.94
Rot. Bonds3

About methyl (Z)-3-(4-bromoanilino)but-2-enoate

methyl (Z)-3-(4-bromoanilino)but-2-enoate (PubChem CID 131865473) has the molecular formula C11H12BrNO2 and a molecular weight of 270.13 g/mol. Its IUPAC name is methyl (Z)-3-(4-bromoanilino)but-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-3-(4-bromoanilino)but-2-enoate
PubChem CID131865473
Molecular FormulaC11H12BrNO2
Molecular Weight270.13 g/mol
Exact Mass269.01
IUPAC Namemethyl (Z)-3-(4-bromoanilino)but-2-enoate
SMILESCOC(=O)/C=C(/C)Nc1ccc(Br)cc1
InChIInChI=1S/C11H12BrNO2/c1-8(7-11(14)15-2)13-10-5-3-9(12)4-6-10/h3-7,13H,1-2H3/b8-7-
InChIKeyLRSSMTLYMQPNII-FPLPWBNLSA-N
XLogP2.94
TPSA38.33 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 ≤ 52.94
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 (Z)-3-(4-bromoanilino)but-2-enoate?
The IUPAC name of methyl (Z)-3-(4-bromoanilino)but-2-enoate (CID 131865473) is methyl (Z)-3-(4-bromoanilino)but-2-enoate.
What is the SMILES notation for methyl (Z)-3-(4-bromoanilino)but-2-enoate?
The canonical SMILES for methyl (Z)-3-(4-bromoanilino)but-2-enoate is COC(=O)/C=C(/C)Nc1ccc(Br)cc1.
What is the InChIKey of methyl (Z)-3-(4-bromoanilino)but-2-enoate?
The InChIKey is LRSSMTLYMQPNII-FPLPWBNLSA-N. The full InChI is InChI=1S/C11H12BrNO2/c1-8(7-11(14)15-2)13-10-5-3-9(12)4-6-10/h3-7,13H,1-2H3/b8-7-.
What are the key properties of methyl (Z)-3-(4-bromoanilino)but-2-enoate?
methyl (Z)-3-(4-bromoanilino)but-2-enoate has a molecular weight of 270.13 g/mol, XLogP of 2.94, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-3-(4-bromoanilino)but-2-enoate is sourced from PubChem (CID 131865473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).