methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate

C12H14BrNO2 — CID 103728185

IUPACmethyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-9(12(15)16-2)7-8-14-11-5-3-10(13)4-6-11/h3-7,14H,8H2,1-2H3/b9-7+
InChIKeyNHPMUUKVBUVXKT-VQHVLOKHSA-N
MW284.15 g/mol
LogP2.98
Rot. Bonds4

About methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate

methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate (PubChem CID 103728185) has the molecular formula C12H14BrNO2 and a molecular weight of 284.15 g/mol. Its IUPAC name is methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate.

Molecular Properties

Compound Namemethyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
PubChem CID103728185
Molecular FormulaC12H14BrNO2
Molecular Weight284.15 g/mol
Exact Mass283.02
IUPAC Namemethyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
SMILESCOC(=O)/C(C)=C/CNc1ccc(Br)cc1
InChIInChI=1S/C12H14BrNO2/c1-9(12(15)16-2)7-8-14-11-5-3-10(13)4-6-11/h3-7,14H,8H2,1-2H3/b9-7+
InChIKeyNHPMUUKVBUVXKT-VQHVLOKHSA-N
XLogP2.98
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.15
LogP ≤ 52.98
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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Related Compounds

methyl (Z)-4-[4-(methoxymethyl)anilino]-2-methylbut-2-enoate
CID 114253179
methyl (E)-4-(4-cyanoanilino)-2-methylbut-2-enoate
CID 103235636
methyl (E)-2-methyl-4-[4-(trifluoromethyl)anilino]but-2-enoate
CID 103233082
methyl (E)-4-(3-bromo-4-methylanilino)-2-methylbut-2-enoate
CID 103251384
methyl (E)-4-(2,4-dibromoanilino)-2-methylbut-2-enoate
CID 103247272
methyl (E)-4-(3,5-dimethylanilino)-2-methylbut-2-enoate
CID 103235708
methyl (E)-4-(4-bromo-2-methylanilino)-2-methylbut-2-enoate
CID 103232319
methyl (E)-2-methyl-4-(thiophen-3-ylamino)but-2-enoate
CID 103255822
methyl (E)-4-(3-acetamidoanilino)-2-methylbut-2-enoate
CID 103233920
methyl 2-methyl-4-[(1-methylpyrazol-4-yl)amino]but-2-enoate
CID 103256778
dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
CID 177386870
methyl (E)-4-(2-iodoanilino)-2-methylbut-2-enoate
CID 103236996

Frequently Asked Questions

What is the IUPAC name of methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate?
The IUPAC name of methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate (CID 103728185) is methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate.
What is the SMILES notation for methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate?
The canonical SMILES for methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate is COC(=O)/C(C)=C/CNc1ccc(Br)cc1.
What is the InChIKey of methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate?
The InChIKey is NHPMUUKVBUVXKT-VQHVLOKHSA-N. The full InChI is InChI=1S/C12H14BrNO2/c1-9(12(15)16-2)7-8-14-11-5-3-10(13)4-6-11/h3-7,14H,8H2,1-2H3/b9-7+.
What are the key properties of methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate?
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate has a molecular weight of 284.15 g/mol, XLogP of 2.98, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate is sourced from PubChem (CID 103728185), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).