4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile

C13H10ClN5 — CID 107789172

IUPAC4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCn1c(Cl)cnc1CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H10ClN5/c1-19-12(14)7-18-13(19)8-17-11-3-2-9(5-15)10(4-11)6-16/h2-4,7,17H,8H2,1H3
InChIKeyUFUGAUGSYDEOGT-UHFFFAOYSA-N
MW271.71 g/mol
LogP2.43
Rot. Bonds3

About 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile

4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile (PubChem CID 107789172) has the molecular formula C13H10ClN5 and a molecular weight of 271.71 g/mol. Its IUPAC name is 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile.

Molecular Properties

Compound Name4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
PubChem CID107789172
Molecular FormulaC13H10ClN5
Molecular Weight271.71 g/mol
Exact Mass271.06
IUPAC Name4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
SMILESCn1c(Cl)cnc1CNc1ccc(C#N)c(C#N)c1
InChIInChI=1S/C13H10ClN5/c1-19-12(14)7-18-13(19)8-17-11-3-2-9(5-15)10(4-11)6-16/h2-4,7,17H,8H2,1H3
InChIKeyUFUGAUGSYDEOGT-UHFFFAOYSA-N
XLogP2.43
TPSA77.43 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.71
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
CID 64917508
4-[(4,5-dimethyl-1,2,4-triazol-3-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107789410
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-ethyl-4-methylaniline
CID 113355959
4-[(1-propylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788244
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzamide
CID 43088035
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-4-fluoro-3-nitroaniline
CID 78840585
N-[(5-chloro-1-methylimidazol-2-yl)methyl]-3-nitroaniline
CID 78840623
2-chloro-5-[(1-methylbenzimidazol-2-yl)methylamino]benzonitrile
CID 63756584
4-[(5-methyl-1H-pyrazol-4-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788411
2-chloro-5-[(1-ethylimidazol-2-yl)methylamino]benzonitrile
CID 62357250
4-[(5-chlorothiophen-2-yl)methylamino]benzene-1,2-dicarbonitrile
CID 107788463
2-fluoro-5-[(1-methylimidazol-2-yl)methylamino]benzonitrile
CID 55058112

Frequently Asked Questions

What is the IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile?
The IUPAC name of 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile (CID 107789172) is 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile.
What is the SMILES notation for 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile?
The canonical SMILES for 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile is Cn1c(Cl)cnc1CNc1ccc(C#N)c(C#N)c1.
What is the InChIKey of 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile?
The InChIKey is UFUGAUGSYDEOGT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10ClN5/c1-19-12(14)7-18-13(19)8-17-11-3-2-9(5-15)10(4-11)6-16/h2-4,7,17H,8H2,1H3.
What are the key properties of 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile?
4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile has a molecular weight of 271.71 g/mol, XLogP of 2.43, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzene-1,2-dicarbonitrile is sourced from PubChem (CID 107789172), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).