3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile

C13H15ClN4 — CID 1483770

IUPAC3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C13H15ClN4/c14-11-3-1-2-4-12(11)17-7-9-18(10-8-17)13(16)5-6-15/h1-4,16H,5,7-10H2/b16-13+
InChIKeyBNGIWWUISGXOEW-DTQAZKPQSA-N
MW262.74 g/mol
LogP2.35
Rot. Bonds2

About 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile

3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile (PubChem CID 1483770) has the molecular formula C13H15ClN4 and a molecular weight of 262.74 g/mol. Its IUPAC name is 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile.

Molecular Properties

Compound Name3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile
PubChem CID1483770
Molecular FormulaC13H15ClN4
Molecular Weight262.74 g/mol
Exact Mass262.10
IUPAC Name3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile
SMILES[H]/N=C(\CC#N)N1CCN(c2ccccc2Cl)CC1
InChIInChI=1S/C13H15ClN4/c14-11-3-1-2-4-12(11)17-7-9-18(10-8-17)13(16)5-6-15/h1-4,16H,5,7-10H2/b16-13+
InChIKeyBNGIWWUISGXOEW-DTQAZKPQSA-N
XLogP2.35
TPSA54.12 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.74
LogP ≤ 52.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile?
The IUPAC name of 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile (CID 1483770) is 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile.
What is the SMILES notation for 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile?
The canonical SMILES for 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile is [H]/N=C(\CC#N)N1CCN(c2ccccc2Cl)CC1.
What is the InChIKey of 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile?
The InChIKey is BNGIWWUISGXOEW-DTQAZKPQSA-N. The full InChI is InChI=1S/C13H15ClN4/c14-11-3-1-2-4-12(11)17-7-9-18(10-8-17)13(16)5-6-15/h1-4,16H,5,7-10H2/b16-13+.
What are the key properties of 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile?
3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile has a molecular weight of 262.74 g/mol, XLogP of 2.35, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-(2-chlorophenyl)piperazin-1-yl]-3-iminopropanenitrile is sourced from PubChem (CID 1483770), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).