dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate

C15H18BrNO4 — CID 46180287

IUPACdimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CNc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C15H18BrNO4/c1-20-14(18)13(15(19)21-2)8-3-4-9-17-12-7-5-6-11(16)10-12/h3-7,10,13,17H,8-9H2,1-2H3/b4-3+
InChIKeyNCJAMHSSHMOXGW-ONEGZZNKSA-N
MW356.22 g/mol
LogP2.77
Rot. Bonds7

About dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate

dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate (PubChem CID 46180287) has the molecular formula C15H18BrNO4 and a molecular weight of 356.22 g/mol. Its IUPAC name is dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate
PubChem CID46180287
Molecular FormulaC15H18BrNO4
Molecular Weight356.22 g/mol
Exact Mass355.04
IUPAC Namedimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate
SMILESCOC(=O)C(C/C=C/CNc1cccc(Br)c1)C(=O)OC
InChIInChI=1S/C15H18BrNO4/c1-20-14(18)13(15(19)21-2)8-3-4-9-17-12-7-5-6-11(16)10-12/h3-7,10,13,17H,8-9H2,1-2H3/b4-3+
InChIKeyNCJAMHSSHMOXGW-ONEGZZNKSA-N
XLogP2.77
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 52.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

methyl 3-(3-bromoanilino)-2-methylpropanoate
CID 43538528
methyl 2-[(3-bromophenyl)methyl]-3-oxobutanoate
CID 19764144
N-[2-(3-bromoanilino)ethyl]-2-methoxypropanamide
CID 75499410
methyl 2-(3-bromoanilino)hexanoate
CID 61351760
methyl 2-(3-bromoanilino)-2-(5-bromothiophen-2-yl)acetate
CID 61347397
methyl 4-[[2-(3-bromoanilino)acetyl]amino]benzoate
CID 603629
N'-(3-bromophenyl)-N-phenylpropanediamide
CID 108952873
ethyl (E)-4-[(6-bromonaphthalen-2-yl)amino]but-2-enoate
CID 81259427
methyl 2-[(3-bromophenyl)carbamoylamino]-3-methylpentanoate
CID 5225166
ethyl 4-(3-bromoanilino)butanoate
CID 67442615
2-(3-bromoanilino)-3,3-dimethoxy-2-methylpropanamide
CID 66165349
N-[2-(3-bromoanilino)ethyl]-2-hydroxypropanamide
CID 75483837

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate?
The IUPAC name of dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate (CID 46180287) is dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate.
What is the SMILES notation for dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate?
The canonical SMILES for dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate is COC(=O)C(C/C=C/CNc1cccc(Br)c1)C(=O)OC.
What is the InChIKey of dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate?
The InChIKey is NCJAMHSSHMOXGW-ONEGZZNKSA-N. The full InChI is InChI=1S/C15H18BrNO4/c1-20-14(18)13(15(19)21-2)8-3-4-9-17-12-7-5-6-11(16)10-12/h3-7,10,13,17H,8-9H2,1-2H3/b4-3+.
What are the key properties of dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate?
dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate has a molecular weight of 356.22 g/mol, XLogP of 2.77, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[(E)-4-(3-bromoanilino)but-2-enyl]propanedioate is sourced from PubChem (CID 46180287), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).