2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile

C10H15ClN4 — CID 84740526

IUPAC2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile
SMILESCCN(CC)C(C#N)c1[nH]c(C)nc1Cl
InChIInChI=1S/C10H15ClN4/c1-4-15(5-2)8(6-12)9-10(11)14-7(3)13-9/h8H,4-5H2,1-3H3,(H,13,14)
InChIKeyPCCSJYLWOUADJZ-UHFFFAOYSA-N
MW226.71 g/mol
LogP2.28
Rot. Bonds4

About 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile

2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile (PubChem CID 84740526) has the molecular formula C10H15ClN4 and a molecular weight of 226.71 g/mol. Its IUPAC name is 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile.

Molecular Properties

Compound Name2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile
PubChem CID84740526
Molecular FormulaC10H15ClN4
Molecular Weight226.71 g/mol
Exact Mass226.10
IUPAC Name2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile
SMILESCCN(CC)C(C#N)c1[nH]c(C)nc1Cl
InChIInChI=1S/C10H15ClN4/c1-4-15(5-2)8(6-12)9-10(11)14-7(3)13-9/h8H,4-5H2,1-3H3,(H,13,14)
InChIKeyPCCSJYLWOUADJZ-UHFFFAOYSA-N
XLogP2.28
TPSA55.71 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.71
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile?
The IUPAC name of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile (CID 84740526) is 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile.
What is the SMILES notation for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile?
The canonical SMILES for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile is CCN(CC)C(C#N)c1[nH]c(C)nc1Cl.
What is the InChIKey of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile?
The InChIKey is PCCSJYLWOUADJZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H15ClN4/c1-4-15(5-2)8(6-12)9-10(11)14-7(3)13-9/h8H,4-5H2,1-3H3,(H,13,14).
What are the key properties of 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile?
2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile has a molecular weight of 226.71 g/mol, XLogP of 2.28, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2-methyl-1H-imidazol-5-yl)-2-(diethylamino)acetonitrile is sourced from PubChem (CID 84740526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).