ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate

C11H13ClN2O2 — CID 167350889

IUPACethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(Cl)cc(C)c1N
InChIInChI=1S/C11H13ClN2O2/c1-3-16-10(15)5-4-8-11(13)7(2)6-9(12)14-8/h4-6H,3,13H2,1-2H3/b5-4+
InChIKeyHZTCBPFNJUIDET-SNAWJCMRSA-N
MW240.69 g/mol
LogP2.20
Rot. Bonds3

About ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate

ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate (PubChem CID 167350889) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate.

Molecular Properties

Compound Nameethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
PubChem CID167350889
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Nameethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate
SMILESCCOC(=O)/C=C/c1nc(Cl)cc(C)c1N
InChIInChI=1S/C11H13ClN2O2/c1-3-16-10(15)5-4-8-11(13)7(2)6-9(12)14-8/h4-6H,3,13H2,1-2H3/b5-4+
InChIKeyHZTCBPFNJUIDET-SNAWJCMRSA-N
XLogP2.20
TPSA65.21 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 52.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-(3-chloro-2-pyridinyl)prop-2-enoate
CID 58678578
ethyl 3-(5,6-diamino-2-methyl-3-pyridinyl)prop-2-enoate
CID 169480433
CID 154656989
CID 154656989
3-chloro-6-methoxypyrazin-2-amine;ethyl (E)-3-(3-amino-5-methoxypyrazin-2-yl)prop-2-enoate
CID 157496465
ethyl 5-amino-6-[(E)-3-ethoxy-3-oxoprop-1-enyl]pyridine-3-carboxylate
CID 175325699
ethyl 3-(5-chloro-3-pyridinyl)prop-2-enoate
CID 72747217
ethyl 3-(5-chloro-2-hydroxy-3-methylphenyl)prop-2-enoate
CID 169480257
ethyl (E)-3-(6-chloro-4-methylquinolin-2-yl)prop-2-enoate
CID 82579965
ethyl (E)-3-(3,5-dihydroxyphenyl)prop-2-enoate
CID 131872620
ethyl (E)-3-[5-amino-2-(trifluoromethyl)pyrimidin-4-yl]prop-2-enoate
CID 137434573
ethyl 3-(4-bromo-2,6-dimethylphenyl)prop-2-enoate
CID 169481177
ethyl 3-(3,4-diaminophenyl)prop-2-enoate
CID 169480115

Frequently Asked Questions

What is the IUPAC name of ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate?
The IUPAC name of ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate (CID 167350889) is ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate.
What is the SMILES notation for ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate?
The canonical SMILES for ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate is CCOC(=O)/C=C/c1nc(Cl)cc(C)c1N.
What is the InChIKey of ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate?
The InChIKey is HZTCBPFNJUIDET-SNAWJCMRSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c1-3-16-10(15)5-4-8-11(13)7(2)6-9(12)14-8/h4-6H,3,13H2,1-2H3/b5-4+.
What are the key properties of ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate?
ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate has a molecular weight of 240.69 g/mol, XLogP of 2.20, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (E)-3-(3-amino-6-chloro-4-methyl-2-pyridinyl)prop-2-enoate is sourced from PubChem (CID 167350889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).