Diethyl 2-((4-bromophenylamino)methylene)malonate

C14H16BrNO4 — CID 1591151

IUPACdiethyl 2-[(4-bromoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNC1=CC=C(C=C1)Br)C(=O)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3
InChIKeyCZRWKFPNRGCSND-UHFFFAOYSA-N
MW342.18 g/mol
LogP3.90
Rot. Bonds8

About Diethyl 2-((4-bromophenylamino)methylene)malonate

Diethyl 2-((4-bromophenylamino)methylene)malonate (PubChem CID 1591151) has the molecular formula C14H16BrNO4 and a molecular weight of 342.18 g/mol. Its IUPAC name is diethyl 2-[(4-bromoanilino)methylidene]propanedioate.

Molecular Properties

Compound NameDiethyl 2-((4-bromophenylamino)methylene)malonate
PubChem CID1591151
Molecular FormulaC14H16BrNO4
Molecular Weight342.18 g/mol
Exact Mass341.03
IUPAC Namediethyl 2-[(4-bromoanilino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNC1=CC=C(C=C1)Br)C(=O)OCC
InChIInChI=1S/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3
InChIKeyCZRWKFPNRGCSND-UHFFFAOYSA-N
XLogP3.90
TPSA64.60 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms20
Complexity342

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.18
LogP ≤ 53.90
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

2-Phenylaminomethylene-malonic acid diethyl ester
CID 264327
Diethyl 2-(2-fluoroanilinomethylene)malonate
CID 1799102
Diethyl 2-(2-toluidinomethylene)malonate
CID 4221076
1,3-Diethyl 2-[[(2,3,4-trifluorophenyl)amino]methylene]propanedioate
CID 2298790
Diethyl 2-((p-tolylamino)methylene)malonate
CID 3851642
Diethyl 2-[(4-fluoroanilino)methylene]malonate
CID 595792
Ethyl 3-[(4-bromophenyl)amino]-2-cyanoprop-2-enoate
CID 5412185
Diethyl 2-[[3-(dimethylamino)anilino]methylidene]propanedioate
CID 333619
Diethyl 2-[(3-fluoroanilino)methylene]malonate
CID 624584
Diethyl 2-(((2-aminophenyl)amino)methylene)malonate
CID 1950103
Diethyl 2-{[(3-methylphenyl)amino]methylene}propane-1,3-dioate
CID 2245203
5-[(4-Bromophenylamino)methylene]-2,2-dimethyl-1,3-dioxane-4,6-dione
CID 2751154

Frequently Asked Questions

What is the IUPAC name of Diethyl 2-((4-bromophenylamino)methylene)malonate?
The IUPAC name of Diethyl 2-((4-bromophenylamino)methylene)malonate (CID 1591151) is diethyl 2-[(4-bromoanilino)methylidene]propanedioate.
What is the SMILES notation for Diethyl 2-((4-bromophenylamino)methylene)malonate?
The canonical SMILES for Diethyl 2-((4-bromophenylamino)methylene)malonate is CCOC(=O)C(=CNC1=CC=C(C=C1)Br)C(=O)OCC.
What is the InChIKey of Diethyl 2-((4-bromophenylamino)methylene)malonate?
The InChIKey is CZRWKFPNRGCSND-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrNO4/c1-3-19-13(17)12(14(18)20-4-2)9-16-11-7-5-10(15)6-8-11/h5-9,16H,3-4H2,1-2H3.
What are the key properties of Diethyl 2-((4-bromophenylamino)methylene)malonate?
Diethyl 2-((4-bromophenylamino)methylene)malonate has a molecular weight of 342.18 g/mol, XLogP of 3.90, 8 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for Diethyl 2-((4-bromophenylamino)methylene)malonate is sourced from PubChem (CID 1591151), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).