4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile

C12H10Cl2N4 — CID 64917508

IUPAC4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
SMILESCn1c(Cl)cnc1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H10Cl2N4/c1-18-11(14)6-17-12(18)7-16-10-4-9(13)3-2-8(10)5-15/h2-4,6,16H,7H2,1H3
InChIKeyIFJVOOADCVEWIY-UHFFFAOYSA-N
MW281.15 g/mol
LogP3.21
Rot. Bonds3

About 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile

4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile (PubChem CID 64917508) has the molecular formula C12H10Cl2N4 and a molecular weight of 281.15 g/mol. Its IUPAC name is 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile.

Molecular Properties

Compound Name4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
PubChem CID64917508
Molecular FormulaC12H10Cl2N4
Molecular Weight281.15 g/mol
Exact Mass280.03
IUPAC Name4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile
SMILESCn1c(Cl)cnc1CNc1cc(Cl)ccc1C#N
InChIInChI=1S/C12H10Cl2N4/c1-18-11(14)6-17-12(18)7-16-10-4-9(13)3-2-8(10)5-15/h2-4,6,16H,7H2,1H3
InChIKeyIFJVOOADCVEWIY-UHFFFAOYSA-N
XLogP3.21
TPSA53.64 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.15
LogP ≤ 53.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile?
The IUPAC name of 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile (CID 64917508) is 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile.
What is the SMILES notation for 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile?
The canonical SMILES for 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile is Cn1c(Cl)cnc1CNc1cc(Cl)ccc1C#N.
What is the InChIKey of 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile?
The InChIKey is IFJVOOADCVEWIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10Cl2N4/c1-18-11(14)6-17-12(18)7-16-10-4-9(13)3-2-8(10)5-15/h2-4,6,16H,7H2,1H3.
What are the key properties of 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile?
4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile has a molecular weight of 281.15 g/mol, XLogP of 3.21, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-2-[(5-chloro-1-methylimidazol-2-yl)methylamino]benzonitrile is sourced from PubChem (CID 64917508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).