2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile

C22H19ClN4O — CID 148541154

IUPAC2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1CC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H19ClN4O/c23-18-3-1-2-15(10-18)14-26-21-22(6-8-28-9-7-22)11-19-16(12-24)4-5-17(13-25)20(19)27-21/h1-5,10H,6-9,11,14H2,(H,26,27)
InChIKeyMSEPBDWJMJROEL-UHFFFAOYSA-N
MW390.87 g/mol
LogP4.45
Rot. Bonds2

About 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile

2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile (PubChem CID 148541154) has the molecular formula C22H19ClN4O and a molecular weight of 390.87 g/mol. Its IUPAC name is 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile.

Molecular Properties

Compound Name2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile
PubChem CID148541154
Molecular FormulaC22H19ClN4O
Molecular Weight390.87 g/mol
Exact Mass390.12
IUPAC Name2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1CC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2
InChIInChI=1S/C22H19ClN4O/c23-18-3-1-2-15(10-18)14-26-21-22(6-8-28-9-7-22)11-19-16(12-24)4-5-17(13-25)20(19)27-21/h1-5,10H,6-9,11,14H2,(H,26,27)
InChIKeyMSEPBDWJMJROEL-UHFFFAOYSA-N
XLogP4.45
TPSA81.20 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500390.87
LogP ≤ 54.45
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile
CID 137105328
2-[(3-chlorophenyl)methylimino]-N-methylspiro[1,4-dihydroquinoline-3,4'-oxane]-8-carboxamide
CID 148774314
N-[(3-chlorophenyl)methyl]-7-isocyanospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 147162987
N-[(3-chlorophenyl)methyl]-7-fluorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 148501909
2-[(3-chlorophenyl)methylimino]-N,N-dimethylspiro[1,4-dihydroquinoline-3,4'-oxane]-7-amine
CID 147013778
N-[(3-chlorophenyl)methyl]-5,8-dimethoxyspiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 152934820
6,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,1'-cyclohexane]-2-imine
CID 158923065
N-benzyl-6,7-dichlorospiro[1,4-dihydroquinoline-3,4'-oxane]-2-imine
CID 158802583
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoline-3,4'-piperidine]-2-imine
CID 149137668
N-[(3-chlorophenyl)methyl]-8-fluorospiro[1,4-dihydroquinoline-3,4'-thiane]-2-imine
CID 147458677
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
N-[(3-chlorophenyl)methyl]spiro[2,3,6,9-tetrahydro-[1,4]dioxino[2,3-g]quinoline-8,1'-cyclohexane]-7-imine
CID 149124034

Frequently Asked Questions

What is the IUPAC name of 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile?
The IUPAC name of 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile (CID 148541154) is 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile.
What is the SMILES notation for 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile?
The canonical SMILES for 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile is N#Cc1ccc(C#N)c2c1CC1(CCOCC1)/C(=N/Cc1cccc(Cl)c1)N2.
What is the InChIKey of 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile?
The InChIKey is MSEPBDWJMJROEL-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19ClN4O/c23-18-3-1-2-15(10-18)14-26-21-22(6-8-28-9-7-22)11-19-16(12-24)4-5-17(13-25)20(19)27-21/h1-5,10H,6-9,11,14H2,(H,26,27).
What are the key properties of 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile?
2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile has a molecular weight of 390.87 g/mol, XLogP of 4.45, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile is sourced from PubChem (CID 148541154), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).