4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride

C12H11Cl2N3 — CID 70201349

IUPAC4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride
SMILESCc1nc(Cl)c(Cc2ccc(C#N)cc2)[nH]1.Cl
InChIInChI=1S/C12H10ClN3.ClH/c1-8-15-11(12(13)16-8)6-9-2-4-10(7-14)5-3-9;/h2-5H,6H2,1H3,(H,15,16);1H
InChIKeyLECMIINXUCWTBC-UHFFFAOYSA-N
MW268.15 g/mol
LogP3.26
Rot. Bonds2

About 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride

4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride (PubChem CID 70201349) has the molecular formula C12H11Cl2N3 and a molecular weight of 268.15 g/mol. Its IUPAC name is 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride
PubChem CID70201349
Molecular FormulaC12H11Cl2N3
Molecular Weight268.15 g/mol
Exact Mass267.03
IUPAC Name4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride
SMILESCc1nc(Cl)c(Cc2ccc(C#N)cc2)[nH]1.Cl
InChIInChI=1S/C12H10ClN3.ClH/c1-8-15-11(12(13)16-8)6-9-2-4-10(7-14)5-3-9;/h2-5H,6H2,1H3,(H,15,16);1H
InChIKeyLECMIINXUCWTBC-UHFFFAOYSA-N
XLogP3.26
TPSA52.47 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.15
LogP ≤ 53.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride?
The IUPAC name of 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride (CID 70201349) is 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride.
What is the SMILES notation for 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride?
The canonical SMILES for 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride is Cc1nc(Cl)c(Cc2ccc(C#N)cc2)[nH]1.Cl.
What is the InChIKey of 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride?
The InChIKey is LECMIINXUCWTBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10ClN3.ClH/c1-8-15-11(12(13)16-8)6-9-2-4-10(7-14)5-3-9;/h2-5H,6H2,1H3,(H,15,16);1H.
What are the key properties of 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride?
4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride has a molecular weight of 268.15 g/mol, XLogP of 3.26, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(4-chloro-2-methyl-1H-imidazol-5-yl)methyl]benzonitrile;hydrochloride is sourced from PubChem (CID 70201349), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).