carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate

C15H19BrCl2N2O2 — CID 123268045

IUPACcarbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCc1c(N)ccc(Cl)c1Cl.N#CBr
InChIInChI=1S/C14H19Cl2NO2.CBrN/c1-3-9(14(18)19-4-2)5-6-10-12(17)8-7-11(15)13(10)16;2-1-3/h7-9H,3-6,17H2,1-2H3;
InChIKeyWHINNXYDYDJQMC-UHFFFAOYSA-N
MW410.14 g/mol
LogP4.96
Rot. Bonds6

About carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate

carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate (PubChem CID 123268045) has the molecular formula C15H19BrCl2N2O2 and a molecular weight of 410.14 g/mol. Its IUPAC name is carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate.

Molecular Properties

Compound Namecarbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate
PubChem CID123268045
Molecular FormulaC15H19BrCl2N2O2
Molecular Weight410.14 g/mol
Exact Mass408.00
IUPAC Namecarbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate
SMILESCCOC(=O)C(CC)CCc1c(N)ccc(Cl)c1Cl.N#CBr
InChIInChI=1S/C14H19Cl2NO2.CBrN/c1-3-9(14(18)19-4-2)5-6-10-12(17)8-7-11(15)13(10)16;2-1-3/h7-9H,3-6,17H2,1-2H3;
InChIKeyWHINNXYDYDJQMC-UHFFFAOYSA-N
XLogP4.96
TPSA76.11 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500410.14
LogP ≤ 54.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}

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Related Compounds

Ethyl 2-(5-amino-2,3-dichloro-4-fluorophenyl)cyclopropane-1-carboxylate
CID 155748190
Ethyl 4-(2,3-dichloro-6-nitrophenyl)-2,2-dimethylbutanoate
CID 58488976
Methyl 4-(6-amino-2,3-dichlorophenyl)-2,2-dimethylbutanoate
CID 58488977
Ethyl 4-(6-amino-2,3-dichlorophenyl)butanoate
CID 58488978
Ethyl 4-(2,3-dichloro-6-nitrophenyl)butanoate
CID 58488979
Methyl 2-(2-amino-4,5-dichlorophenyl)pent-4-enoate
CID 67990842
Methyl 2-(2-amino-4,5-dichlorophenyl)propanoate
CID 67990867
Ethyl 2-amino-3-(6-amino-2,3-dichlorophenyl)propanoate
CID 131698761
Ethyl 2-amino-7,8-dichloro-3,4,5,6-tetrahydro-1-benzazocine-4-carboxylate
CID 142109547
2-Amino-2-[(6-amino-2,3-dichlorophenyl)methyl]butanoic acid
CID 18767155
Methyl 4-(2-amino-6-chlorophenyl)butanoate
CID 86108137
Ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate
CID 123268046

Frequently Asked Questions

What is the IUPAC name of carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate?
The IUPAC name of carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate (CID 123268045) is carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate.
What is the SMILES notation for carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate?
The canonical SMILES for carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate is CCOC(=O)C(CC)CCc1c(N)ccc(Cl)c1Cl.N#CBr.
What is the InChIKey of carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate?
The InChIKey is WHINNXYDYDJQMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19Cl2NO2.CBrN/c1-3-9(14(18)19-4-2)5-6-10-12(17)8-7-11(15)13(10)16;2-1-3/h7-9H,3-6,17H2,1-2H3;.
What are the key properties of carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate?
carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate has a molecular weight of 410.14 g/mol, XLogP of 4.96, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for carbononitridic bromide;ethyl 4-(6-amino-2,3-dichlorophenyl)-2-ethylbutanoate is sourced from PubChem (CID 123268045), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).