1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile

C15H8ClN5 — CID 115944692

IUPAC1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2cc3ccccc3nc2Cl)c1C#N
InChIInChI=1S/C15H8ClN5/c16-15-11(5-10-3-1-2-4-12(10)20-15)8-21-9-19-13(6-17)14(21)7-18/h1-5,9H,8H2
InChIKeySURKFIXSLNSCRI-UHFFFAOYSA-N
MW293.72 g/mol
LogP2.88
Rot. Bonds2

About 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile

1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile (PubChem CID 115944692) has the molecular formula C15H8ClN5 and a molecular weight of 293.72 g/mol. Its IUPAC name is 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile.

Molecular Properties

Compound Name1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile
PubChem CID115944692
Molecular FormulaC15H8ClN5
Molecular Weight293.72 g/mol
Exact Mass293.05
IUPAC Name1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile
SMILESN#Cc1ncn(Cc2cc3ccccc3nc2Cl)c1C#N
InChIInChI=1S/C15H8ClN5/c16-15-11(5-10-3-1-2-4-12(10)20-15)8-21-9-19-13(6-17)14(21)7-18/h1-5,9H,8H2
InChIKeySURKFIXSLNSCRI-UHFFFAOYSA-N
XLogP2.88
TPSA78.29 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.72
LogP ≤ 52.88
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}

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Related Compounds

1-[(2-chloro-4-methoxyphenyl)methyl]imidazole-4,5-dicarbonitrile
CID 86794628
1-(pyridin-2-ylmethyl)imidazole-4,5-dicarbonitrile
CID 112595443
3-[(2-chloroquinolin-3-yl)methyl]-6-ethylthieno[2,3-d]pyrimidin-4-one
CID 35380645
1-[(3-cyanophenyl)methyl]imidazole-4,5-dicarbonitrile
CID 112595123
3-[(2-chloroquinolin-3-yl)methyl]-5-iodopyrimidin-4-one
CID 66308017
3-[(2-chloroquinolin-3-yl)methyl]-5,6-dimethylthieno[2,3-d]pyrimidin-4-one
CID 7885759
2-chloro-3-(piperidin-1-ylmethyl)quinoline
CID 60669623
1-(2-chloroethyl)imidazole-4,5-dicarbonitrile
CID 112595041
(2-chloroquinolin-3-yl)methanamine
CID 71748539
1-[(2-chloroquinolin-3-yl)methyl]-5-nitropyridin-2-one
CID 27041282
2-chloro-3-[(5-phenyltetrazol-2-yl)methyl]quinoline
CID 7594689
2-chloro-3-[(3,5-dimethylpiperazin-1-yl)methyl]quinoline
CID 63874080

Frequently Asked Questions

What is the IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile?
The IUPAC name of 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile (CID 115944692) is 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile.
What is the SMILES notation for 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile?
The canonical SMILES for 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile is N#Cc1ncn(Cc2cc3ccccc3nc2Cl)c1C#N.
What is the InChIKey of 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile?
The InChIKey is SURKFIXSLNSCRI-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H8ClN5/c16-15-11(5-10-3-1-2-4-12(10)20-15)8-21-9-19-13(6-17)14(21)7-18/h1-5,9H,8H2.
What are the key properties of 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile?
1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile has a molecular weight of 293.72 g/mol, XLogP of 2.88, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-chloroquinolin-3-yl)methyl]imidazole-4,5-dicarbonitrile is sourced from PubChem (CID 115944692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).