dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate

C13H14BrNO4 — CID 177386870

IUPACdimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)Nc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c1-8(11(12(16)18-2)13(17)19-3)15-10-6-4-9(14)5-7-10/h4-7,15H,1-3H3
InChIKeyICEBJAAXRDSIHU-UHFFFAOYSA-N
MW328.16 g/mol
LogP2.48
Rot. Bonds4

About dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate

dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate (PubChem CID 177386870) has the molecular formula C13H14BrNO4 and a molecular weight of 328.16 g/mol. Its IUPAC name is dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate.

Molecular Properties

Compound Namedimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
PubChem CID177386870
Molecular FormulaC13H14BrNO4
Molecular Weight328.16 g/mol
Exact Mass327.01
IUPAC Namedimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate
SMILESCOC(=O)C(C(=O)OC)=C(C)Nc1ccc(Br)cc1
InChIInChI=1S/C13H14BrNO4/c1-8(11(12(16)18-2)13(17)19-3)15-10-6-4-9(14)5-7-10/h4-7,15H,1-3H3
InChIKeyICEBJAAXRDSIHU-UHFFFAOYSA-N
XLogP2.48
TPSA64.63 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 52.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Related Compounds

dimethyl (Z)-2,3-bis(4-bromobenzoyl)but-2-enedioate
CID 102211494
methyl (E)-4-(4-bromoanilino)-2-methylbut-2-enoate
CID 103728185
(E)-3-(4-bromoanilino)-2-cyanobut-2-enamide
CID 2839349
methyl (E)-3-(4-bromophenyl)-2-methylprop-2-enoate
CID 16664756
(4-bromophenyl)urea
CID 16074
methyl (Z)-4-[4-[[(Z)-4-methoxy-2,3-dimethyl-4-oxobut-2-enoyl]amino]anilino]-2,3-dimethyl-4-oxobut-2-enoate
CID 134489536
N-(4-bromophenyl)-4-[(4-methoxybenzoyl)amino]benzamide
CID 2214535
methyl N-[(4-bromophenyl)carbamothioylamino]carbamate
CID 971874
(E)-3-(4-bromoanilino)-N-(4-bromophenyl)but-2-enamide
CID 134835204
N-(4-bromophenyl)-3-methylbut-3-enamide
CID 68925920
methyl 2-[(6-bromonaphthalen-2-yl)amino]-2-oxoacetate
CID 112617488
1-(4-bromophenyl)-3-(2-methoxyethoxymethyl)urea
CID 108894240

Frequently Asked Questions

What is the IUPAC name of dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate?
The IUPAC name of dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate (CID 177386870) is dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate.
What is the SMILES notation for dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate?
The canonical SMILES for dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate is COC(=O)C(C(=O)OC)=C(C)Nc1ccc(Br)cc1.
What is the InChIKey of dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate?
The InChIKey is ICEBJAAXRDSIHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrNO4/c1-8(11(12(16)18-2)13(17)19-3)15-10-6-4-9(14)5-7-10/h4-7,15H,1-3H3.
What are the key properties of dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate?
dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate has a molecular weight of 328.16 g/mol, XLogP of 2.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for dimethyl 2-[1-(4-bromoanilino)ethylidene]propanedioate is sourced from PubChem (CID 177386870), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).