ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate

C16H13ClN2O2 — CID 865890

IUPACethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C16H13ClN2O2/c1-3-21-16(20)13(9-18)8-12-7-11-6-10(2)4-5-14(11)19-15(12)17/h4-8H,3H2,1-2H3
InChIKeyPHTKRBJSWFXFCB-UHFFFAOYSA-N
MW300.75 g/mol
LogP3.67
Rot. Bonds3

About ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate

ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate (PubChem CID 865890) has the molecular formula C16H13ClN2O2 and a molecular weight of 300.75 g/mol. Its IUPAC name is ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate.

Molecular Properties

Compound Nameethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
PubChem CID865890
Molecular FormulaC16H13ClN2O2
Molecular Weight300.75 g/mol
Exact Mass300.07
IUPAC Nameethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate
SMILESCCOC(=O)C(C#N)=Cc1cc2cc(C)ccc2nc1Cl
InChIInChI=1S/C16H13ClN2O2/c1-3-21-16(20)13(9-18)8-12-7-11-6-10(2)4-5-14(11)19-15(12)17/h4-8H,3H2,1-2H3
InChIKeyPHTKRBJSWFXFCB-UHFFFAOYSA-N
XLogP3.67
TPSA62.98 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.75
LogP ≤ 53.67
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

ethyl (E)-3-(2-chloro-7-methylquinolin-3-yl)-2-cyanoprop-2-enoate
CID 865889
ethyl (E)-2-cyano-3-(2,4-dimethylphenyl)prop-2-enoate
CID 767569
ethyl (E)-2-cyano-3-(2,3-dichlorophenyl)prop-2-enoate
CID 6243078
diethyl 2-[(2-chloroquinolin-3-yl)methylidene]propanedioate
CID 10426976
2-[(2-chloro-6-methoxyquinolin-3-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 1285509
(E)-2-cyano-3-(6-methyl-2-octoxyquinolin-3-yl)prop-2-enoic acid
CID 102134552
2-[(2-chloro-7-methylquinolin-3-yl)methylidene]propanedinitrile
CID 865887
ethyl (Z)-2-cyano-3-[1-(3,4-dichlorophenyl)-2,5-dimethylpyrrol-3-yl]prop-2-enoate
CID 50872524
ethyl 2-cyano-3-(2-methylthiophen-3-yl)prop-2-enoate
CID 3381600
ethyl (E)-2-cyano-3-(2,4,5-trimethoxyphenyl)prop-2-enoate
CID 6515913
2-[(E)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]benzoic acid
CID 139578032
ethyl (Z)-2-cyano-3-[2-[2-[2-[(Z)-2-cyano-3-ethoxy-3-oxoprop-1-enyl]phenoxy]ethoxy]phenyl]prop-2-enoate
CID 10623831

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate?
The IUPAC name of ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate (CID 865890) is ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate.
What is the SMILES notation for ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate?
The canonical SMILES for ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate is CCOC(=O)C(C#N)=Cc1cc2cc(C)ccc2nc1Cl.
What is the InChIKey of ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate?
The InChIKey is PHTKRBJSWFXFCB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13ClN2O2/c1-3-21-16(20)13(9-18)8-12-7-11-6-10(2)4-5-14(11)19-15(12)17/h4-8H,3H2,1-2H3.
What are the key properties of ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate?
ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate has a molecular weight of 300.75 g/mol, XLogP of 3.67, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(2-chloro-6-methylquinolin-3-yl)-2-cyanoprop-2-enoate is sourced from PubChem (CID 865890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).