ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate

C15H14ClNO3 — CID 166001599

IUPACethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H14ClNO3/c1-3-7-17-9-12(15(19)20-4-2)14(18)11-8-10(16)5-6-13(11)17/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyKKSXNXBCDNOUBH-UHFFFAOYSA-N
MW291.73 g/mol
LogP3.02
Rot. Bonds4

About ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate

ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate (PubChem CID 166001599) has the molecular formula C15H14ClNO3 and a molecular weight of 291.73 g/mol. Its IUPAC name is ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
PubChem CID166001599
Molecular FormulaC15H14ClNO3
Molecular Weight291.73 g/mol
Exact Mass291.07
IUPAC Nameethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate
SMILESC=CCn1cc(C(=O)OCC)c(=O)c2cc(Cl)ccc21
InChIInChI=1S/C15H14ClNO3/c1-3-7-17-9-12(15(19)20-4-2)14(18)11-8-10(16)5-6-13(11)17/h3,5-6,8-9H,1,4,7H2,2H3
InChIKeyKKSXNXBCDNOUBH-UHFFFAOYSA-N
XLogP3.02
TPSA48.30 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.73
LogP ≤ 53.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl 6-fluoro-4-oxo-1-prop-2-enyl-7-(trifluoromethyl)quinoline-3-carboxylate
CID 53415822
ethyl 6-chloro-1-cyclopropyl-4-oxoquinoline-3-carboxylate
CID 166439322
ethyl 6-bromo-1-[(3-chlorophenyl)methyl]-4-oxoquinoline-3-carboxylate
CID 94674290
(5-methyl-1,2-oxazol-3-yl)methyl 6-chloro-1-ethyl-4-oxoquinoline-3-carboxylate
CID 71942164
ethyl 1-[(4-chlorophenyl)methyl]-6,7-dimethoxy-4-oxoquinoline-3-carboxylate
CID 53324666
ethyl 6-methyl-4-oxo-1-(pyridin-4-ylmethyl)quinoline-3-carboxylate
CID 143904177
ethyl 1-amino-6-ethoxy-4-oxoquinoline-3-carboxylate
CID 10850045
6-chloro-4-oxo-1-pentylquinoline-3-carboxylic acid
CID 23635151
ethyl 6-chloro-7-cyano-1-ethyl-4-oxoquinoline-3-carboxylate
CID 15050577
ethyl 7-ethenyl-1-ethyl-6-fluoro-4-oxo-1,8-naphthyridine-3-carboxylate
CID 15636889
ethyl 6-iodo-1-(3-methoxypropyl)-4-oxoquinoline-3-carboxylate
CID 59415779
ethyl 1-[(3-chlorophenyl)methyl]-6,7,8-trifluoro-4-oxoquinoline-3-carboxylate
CID 10834539

Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate (CID 166001599) is ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate is C=CCn1cc(C(=O)OCC)c(=O)c2cc(Cl)ccc21.
What is the InChIKey of ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
The InChIKey is KKSXNXBCDNOUBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H14ClNO3/c1-3-7-17-9-12(15(19)20-4-2)14(18)11-8-10(16)5-6-13(11)17/h3,5-6,8-9H,1,4,7H2,2H3.
What are the key properties of ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate?
ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate has a molecular weight of 291.73 g/mol, XLogP of 3.02, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-oxo-1-prop-2-enylquinoline-3-carboxylate is sourced from PubChem (CID 166001599), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).