ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate

C13H15ClN2O3 — CID 10924037

IUPACethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cccnc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-4-19-13(18)10(8-16(2)3)11(17)9-6-5-7-15-12(9)14/h5-8H,4H2,1-3H3/b10-8-
InChIKeyCPICZWCMZJCGKV-NTMALXAHSA-N
MW282.73 g/mol
LogP1.93
Rot. Bonds5

About ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate

ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate (PubChem CID 10924037) has the molecular formula C13H15ClN2O3 and a molecular weight of 282.73 g/mol. Its IUPAC name is ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate.

Molecular Properties

Compound Nameethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
PubChem CID10924037
Molecular FormulaC13H15ClN2O3
Molecular Weight282.73 g/mol
Exact Mass282.08
IUPAC Nameethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate
SMILESCCOC(=O)/C(=C\N(C)C)C(=O)c1cccnc1Cl
InChIInChI=1S/C13H15ClN2O3/c1-4-19-13(18)10(8-16(2)3)11(17)9-6-5-7-15-12(9)14/h5-8H,4H2,1-3H3/b10-8-
InChIKeyCPICZWCMZJCGKV-NTMALXAHSA-N
XLogP1.93
TPSA59.50 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.73
LogP ≤ 51.93
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

ethyl (E)-2-(3,4-dichloropyridine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 154941489
ethyl (Z)-2-(2,7-dichloro-6-fluoroquinoline-3-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 14726626
ethyl (Z)-2-(3,5-dichloro-6-fluoropyrazine-2-carbonyl)-3-(dimethylamino)prop-2-enoate
CID 121357087
ethane;ethyl 3-(2-chloro-3-pyridinyl)-3-oxopropanoate
CID 142186880
ethyl 3-(dimethylamino)-2-(2-fluoro-5-methylbenzoyl)prop-2-enoate
CID 91327744
ethyl 3-(dimethylamino)-2-(2,3,4,5,6-pentafluorobenzoyl)prop-2-enoate
CID 54558010
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(pyridin-4-yliminomethyl)prop-2-enoate
CID 149163525
ethyl 3-(2-chloro-3-pyridinyl)-3-hydroxy-2-(morpholin-4-yliminomethyl)prop-2-enoate
CID 173284746
2-chloro-N-methoxy-N-methylpyridine-3-carboxamide
CID 10236076
ethyl 3-(dimethylamino)-2-(3-nitrobenzoyl)prop-2-enoate
CID 85079212
N-(2-amino-2-oxoethyl)-2-chloro-N-methylpyridine-3-carboxamide
CID 43374214
ethyl (Z)-4,4,4-trichloro-2-(2-chlorobenzoyl)but-2-enoate
CID 15457856

Frequently Asked Questions

What is the IUPAC name of ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The IUPAC name of ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate (CID 10924037) is ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate.
What is the SMILES notation for ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The canonical SMILES for ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate is CCOC(=O)/C(=C\N(C)C)C(=O)c1cccnc1Cl.
What is the InChIKey of ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
The InChIKey is CPICZWCMZJCGKV-NTMALXAHSA-N. The full InChI is InChI=1S/C13H15ClN2O3/c1-4-19-13(18)10(8-16(2)3)11(17)9-6-5-7-15-12(9)14/h5-8H,4H2,1-3H3/b10-8-.
What are the key properties of ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate?
ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate has a molecular weight of 282.73 g/mol, XLogP of 1.93, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl (Z)-2-(2-chloropyridine-3-carbonyl)-3-(dimethylamino)prop-2-enoate is sourced from PubChem (CID 10924037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).