ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate

C10H10BrClN2O2 — CID 169165829

IUPACethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N)c1cc(Cl)c(Br)cn1
InChIInChI=1S/C10H10BrClN2O2/c1-2-16-10(15)6(4-13)9-3-8(12)7(11)5-14-9/h3-5H,2,13H2,1H3/b6-4+
InChIKeyJROQENOVCGLUGG-GQCTYLIASA-N
MW305.56 g/mol
LogP2.36
Rot. Bonds3

About ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate

ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate (PubChem CID 169165829) has the molecular formula C10H10BrClN2O2 and a molecular weight of 305.56 g/mol. Its IUPAC name is ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate
PubChem CID169165829
Molecular FormulaC10H10BrClN2O2
Molecular Weight305.56 g/mol
Exact Mass303.96
IUPAC Nameethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C(=C/N)c1cc(Cl)c(Br)cn1
InChIInChI=1S/C10H10BrClN2O2/c1-2-16-10(15)6(4-13)9-3-8(12)7(11)5-14-9/h3-5H,2,13H2,1H3/b6-4+
InChIKeyJROQENOVCGLUGG-GQCTYLIASA-N
XLogP2.36
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.56
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

methyl (2S)-2-[(5-bromo-4-chloropyridine-2-carbonyl)amino]-3-hydroxypropanoate
CID 154765022
ethyl 2-(4-bromo-2-chlorophenyl)-3-(dimethylamino)prop-2-enoate
CID 67387329
ethyl 5-chloro-4-methylpyridine-2-carboxylate
CID 13481444
ethyl (Z)-3-amino-2-phenylprop-2-enoate
CID 168921248
ethyl (E)-3-amino-2-(4-methylpyrimidin-2-yl)prop-2-enoate
CID 156823560
ethyl 2-(4-bromo-5-chloro-2-pyridinyl)acetate
CID 133098224
ethyl 2-(6-chloro-5-methyl-3-pyridinyl)-3-(dimethylamino)prop-2-enoate
CID 72537730
ethyl 2-[2,4-dichloro-5-[(2-ethoxy-2-oxoacetyl)amino]anilino]-2-oxoacetate
CID 12897311
ethyl 2-(4-bromo-2,6-dichloroanilino)-2-oxoacetate
CID 60893377
ethyl 3-(3,4-dichlorophenyl)-2-methylprop-2-enoate
CID 154114585
ethyl 5-bromo-4-chloro-2-hydroxybenzoate
CID 19701624
ethyl 3-amino-2-methylprop-2-enoate
CID 54558291

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate (CID 169165829) is ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate is CCOC(=O)/C(=C/N)c1cc(Cl)c(Br)cn1.
What is the InChIKey of ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate?
The InChIKey is JROQENOVCGLUGG-GQCTYLIASA-N. The full InChI is InChI=1S/C10H10BrClN2O2/c1-2-16-10(15)6(4-13)9-3-8(12)7(11)5-14-9/h3-5H,2,13H2,1H3/b6-4+.
What are the key properties of ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate?
ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate has a molecular weight of 305.56 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-amino-2-(5-bromo-4-chloro-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 169165829), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).