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

C21H18ClN5O — CID 137105328

IUPAC3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCOCC1)N2
InChIInChI=1S/C21H18ClN5O/c22-17-3-1-2-14(10-17)13-25-20-21(6-8-28-9-7-21)27-19-16(12-24)5-4-15(11-23)18(19)26-20/h1-5,10,27H,6-9,13H2,(H,25,26)
InChIKeyVUJXQKDHTWJJQF-UHFFFAOYSA-N
MW391.86 g/mol
LogP4.07
Rot. Bonds2

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

3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile (PubChem CID 137105328) has the molecular formula C21H18ClN5O and a molecular weight of 391.86 g/mol. Its IUPAC name is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile.

Molecular Properties

Compound Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile
PubChem CID137105328
Molecular FormulaC21H18ClN5O
Molecular Weight391.86 g/mol
Exact Mass391.12
IUPAC Name3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile
SMILESN#Cc1ccc(C#N)c2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCOCC1)N2
InChIInChI=1S/C21H18ClN5O/c22-17-3-1-2-14(10-17)13-25-20-21(6-8-28-9-7-21)27-19-16(12-24)5-4-15(11-23)18(19)26-20/h1-5,10,27H,6-9,13H2,(H,25,26)
InChIKeyVUJXQKDHTWJJQF-UHFFFAOYSA-N
XLogP4.07
TPSA93.23 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500391.86
LogP ≤ 54.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoline-3,4'-oxane]-5,8-dicarbonitrile
CID 148541154
N-[8-acetamido-3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137105329
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-thiane]-6,7-dicarbonitrile
CID 137046042
N-[(3-chlorophenyl)methyl]-5-prop-2-enylspiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137146247
N-[3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5-yl]acetamide
CID 137104943
3-[(3-chlorophenyl)methylimino]-6-N,6-N,7-N,7-N-tetramethylspiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-diamine
CID 137105334
N-[(3-chlorophenyl)methyl]-5-(2-methoxyethyl)spiro[1,4-dihydroquinoxaline-3,4'-oxane]-2-imine
CID 137105496
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6,7-dicarboxamide
CID 137105335
5,8-dichloro-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,4'-thiane]-2-imine
CID 137105338
2-[3-[(3-chlorophenyl)methylimino]-7-[2-(dimethylamino)ethyl]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-6-yl]-N,N-dimethylethanamine
CID 137104712
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-piperidine]-6-carbonitrile
CID 137104901
5-bromo-N-[(3-chlorophenyl)methyl]spiro[1,4-dihydroquinoxaline-3,1'-cyclohexane]-2-imine
CID 137105039

Frequently Asked Questions

What is the IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile?
The IUPAC name of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile (CID 137105328) is 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile.
What is the SMILES notation for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile?
The canonical SMILES for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile is N#Cc1ccc(C#N)c2c1N/C(=N\Cc1cccc(Cl)c1)C1(CCOCC1)N2.
What is the InChIKey of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile?
The InChIKey is VUJXQKDHTWJJQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18ClN5O/c22-17-3-1-2-14(10-17)13-25-20-21(6-8-28-9-7-21)27-19-16(12-24)5-4-15(11-23)18(19)26-20/h1-5,10,27H,6-9,13H2,(H,25,26).
What are the key properties of 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile?
3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile has a molecular weight of 391.86 g/mol, XLogP of 4.07, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-chlorophenyl)methylimino]spiro[1,4-dihydroquinoxaline-2,4'-oxane]-5,8-dicarbonitrile is sourced from PubChem (CID 137105328), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).