ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate

C16H15ClN2O2 — CID 101403218

IUPACethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate
SMILESC=C(C#N)C1C(C(=O)OCC)=C(C)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2O2/c1-4-21-16(20)15-10(3)19-13-6-5-11(17)7-12(13)14(15)9(2)8-18/h5-7,14,19H,2,4H2,1,3H3
InChIKeyDZHNIUHBGRRCFX-UHFFFAOYSA-N
MW302.76 g/mol
LogP3.77
Rot. Bonds3

About ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate

ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate (PubChem CID 101403218) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate.

Molecular Properties

Compound Nameethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate
PubChem CID101403218
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Nameethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate
SMILESC=C(C#N)C1C(C(=O)OCC)=C(C)Nc2ccc(Cl)cc21
InChIInChI=1S/C16H15ClN2O2/c1-4-21-16(20)15-10(3)19-13-6-5-11(17)7-12(13)14(15)9(2)8-18/h5-7,14,19H,2,4H2,1,3H3
InChIKeyDZHNIUHBGRRCFX-UHFFFAOYSA-N
XLogP3.77
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 53.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate?
The IUPAC name of ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate (CID 101403218) is ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate.
What is the SMILES notation for ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate?
The canonical SMILES for ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate is C=C(C#N)C1C(C(=O)OCC)=C(C)Nc2ccc(Cl)cc21.
What is the InChIKey of ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate?
The InChIKey is DZHNIUHBGRRCFX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-4-21-16(20)15-10(3)19-13-6-5-11(17)7-12(13)14(15)9(2)8-18/h5-7,14,19H,2,4H2,1,3H3.
What are the key properties of ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate?
ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate has a molecular weight of 302.76 g/mol, XLogP of 3.77, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 6-chloro-4-(1-cyanoethenyl)-2-methyl-1,4-dihydroquinoline-3-carboxylate is sourced from PubChem (CID 101403218), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).