methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate

C16H14N2O3 — CID 864994

IUPACmethyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C16H14N2O3/c1-9-4-11-6-12(7-13(8-17)16(20)21-3)15(19)18-14(11)5-10(9)2/h4-7H,1-3H3,(H,18,19)/b13-7-
InChIKeyMIGOGRPFAIWEPW-QPEQYQDCSA-N
MW282.30 g/mol
LogP2.22
Rot. Bonds2

About methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate

methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate (PubChem CID 864994) has the molecular formula C16H14N2O3 and a molecular weight of 282.30 g/mol. Its IUPAC name is methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate.

Molecular Properties

Compound Namemethyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate
PubChem CID864994
Molecular FormulaC16H14N2O3
Molecular Weight282.30 g/mol
Exact Mass282.10
IUPAC Namemethyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate
SMILESCOC(=O)/C(C#N)=C\c1cc2cc(C)c(C)cc2[nH]c1=O
InChIInChI=1S/C16H14N2O3/c1-9-4-11-6-12(7-13(8-17)16(20)21-3)15(19)18-14(11)5-10(9)2/h4-7H,1-3H3,(H,18,19)/b13-7-
InChIKeyMIGOGRPFAIWEPW-QPEQYQDCSA-N
XLogP2.22
TPSA82.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 52.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

methyl (Z)-2-cyano-3-(6-methyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate
CID 864984
Ethyl 4-acetamido-alpha-cyanocinnamate
CID 245851
methyl (2E,4E,6E)-8-(2,4-ditert-butylanilino)-3,7-dimethyl-8-oxoocta-2,4,6-trienoate
CID 44300681
2-[(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)methylidene]propanedinitrile
CID 864977
Methyl N-(3,4-dimethylphenyl)fumaramate
CID 46881908
methyl (Z)-4-(3,4-dimethylanilino)-4-oxobut-2-enoate
CID 46881842
2-Hydroxy-4,6,7-trimethylquinoline
CID 5324967
Nsc58172
CID 5356457
(E)-4-oxo-4-(2,4,5-trimethylanilino)but-2-enoic acid
CID 5926842
Ethyl 3-(4-acetamidophenyl)-2-cyanoacrylate
CID 5885706
N-[4-cyano-2-ethyl-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756181
N-[2,4-dicyano-5-(trifluoromethyl)phenyl]-2-methylprop-2-enamide
CID 16756279

Frequently Asked Questions

What is the IUPAC name of methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate?
The IUPAC name of methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate (CID 864994) is methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate.
What is the SMILES notation for methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate?
The canonical SMILES for methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate is COC(=O)/C(C#N)=C\c1cc2cc(C)c(C)cc2[nH]c1=O.
What is the InChIKey of methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate?
The InChIKey is MIGOGRPFAIWEPW-QPEQYQDCSA-N. The full InChI is InChI=1S/C16H14N2O3/c1-9-4-11-6-12(7-13(8-17)16(20)21-3)15(19)18-14(11)5-10(9)2/h4-7H,1-3H3,(H,18,19)/b13-7-.
What are the key properties of methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate?
methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate has a molecular weight of 282.30 g/mol, XLogP of 2.22, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl (Z)-2-cyano-3-(6,7-dimethyl-2-oxo-1H-quinolin-3-yl)prop-2-enoate is sourced from PubChem (CID 864994), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).