2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile

C14H13N3O — CID 134097396

IUPAC2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile
SMILESCOc1ccc2c(c1)CCCN2C=C(C#N)C#N
InChIInChI=1S/C14H13N3O/c1-18-13-4-5-14-12(7-13)3-2-6-17(14)10-11(8-15)9-16/h4-5,7,10H,2-3,6H2,1H3
InChIKeyOBOSLUDTCJWCGP-UHFFFAOYSA-N
MW239.28 g/mol
LogP2.38
Rot. Bonds2

About 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile

2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile (PubChem CID 134097396) has the molecular formula C14H13N3O and a molecular weight of 239.28 g/mol. Its IUPAC name is 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile.

Molecular Properties

Compound Name2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile
PubChem CID134097396
Molecular FormulaC14H13N3O
Molecular Weight239.28 g/mol
Exact Mass239.11
IUPAC Name2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile
SMILESCOc1ccc2c(c1)CCCN2C=C(C#N)C#N
InChIInChI=1S/C14H13N3O/c1-18-13-4-5-14-12(7-13)3-2-6-17(14)10-11(8-15)9-16/h4-5,7,10H,2-3,6H2,1H3
InChIKeyOBOSLUDTCJWCGP-UHFFFAOYSA-N
XLogP2.38
TPSA60.05 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.28
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[(5-methoxy-2-methyl-2,3-dihydroindol-1-yl)methylidene]-4,4-dimethyl-3-oxopentanenitrile
CID 70002086
N-(2-cyanoethyl)-2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)acetamide
CID 18125383
(2R)-1-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-(4-methoxyphenoxy)propan-1-one
CID 30257325
N-cyclopentyl-6-methoxy-3,4-dihydro-2H-quinoline-1-carboxamide
CID 38198162
(2,2-dichloro-1-methylcyclopropyl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 42929684
2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)sulfonyl]propanoic acid
CID 61455016
(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-piperidin-4-ylmethanone
CID 61261030
3-methoxy-4-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)cyclobut-3-ene-1,2-dione
CID 155926127
5-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-5-oxopentanoic acid
CID 43580051
(6-fluoro-3-pyridinyl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 63979492
(3,5-dimethyl-1H-pyrazol-4-yl)-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methanone
CID 61258727
3-[2-(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)-2-oxoethoxy]benzonitrile
CID 51286920

Frequently Asked Questions

What is the IUPAC name of 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile?
The IUPAC name of 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile (CID 134097396) is 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile.
What is the SMILES notation for 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile?
The canonical SMILES for 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile is COc1ccc2c(c1)CCCN2C=C(C#N)C#N.
What is the InChIKey of 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile?
The InChIKey is OBOSLUDTCJWCGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H13N3O/c1-18-13-4-5-14-12(7-13)3-2-6-17(14)10-11(8-15)9-16/h4-5,7,10H,2-3,6H2,1H3.
What are the key properties of 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile?
2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile has a molecular weight of 239.28 g/mol, XLogP of 2.38, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(6-methoxy-3,4-dihydro-2H-quinolin-1-yl)methylidene]propanedinitrile is sourced from PubChem (CID 134097396), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).