8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one

C15H18ClN4O2+ — CID 3074512

IUPAC8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one
SMILESCN1CCN(C(=O)C[n+]2cc(=O)c3cccc(Cl)c3[nH]2)CC1
InChIInChI=1S/C15H17ClN4O2/c1-18-5-7-19(8-6-18)14(22)10-20-9-13(21)11-3-2-4-12(16)15(11)17-20/h2-4,9H,5-8,10H2,1H3/p+1
InChIKeyYVNXKPOSPMHMJD-UHFFFAOYSA-O
MW321.79 g/mol
LogP0.24
Rot. Bonds2

About 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one

8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one (PubChem CID 3074512) has the molecular formula C15H18ClN4O2+ and a molecular weight of 321.79 g/mol. Its IUPAC name is 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one.

Molecular Properties

Compound Name8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one
PubChem CID3074512
Molecular FormulaC15H18ClN4O2+
Molecular Weight321.79 g/mol
Exact Mass321.11
IUPAC Name8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one
SMILESCN1CCN(C(=O)C[n+]2cc(=O)c3cccc(Cl)c3[nH]2)CC1
InChIInChI=1S/C15H17ClN4O2/c1-18-5-7-19(8-6-18)14(22)10-20-9-13(21)11-3-2-4-12(16)15(11)17-20/h2-4,9H,5-8,10H2,1H3/p+1
InChIKeyYVNXKPOSPMHMJD-UHFFFAOYSA-O
XLogP0.24
TPSA60.29 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500321.79
LogP ≤ 50.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one?
The IUPAC name of 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one (CID 3074512) is 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one.
What is the SMILES notation for 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one?
The canonical SMILES for 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one is CN1CCN(C(=O)C[n+]2cc(=O)c3cccc(Cl)c3[nH]2)CC1.
What is the InChIKey of 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one?
The InChIKey is YVNXKPOSPMHMJD-UHFFFAOYSA-O. The full InChI is InChI=1S/C15H17ClN4O2/c1-18-5-7-19(8-6-18)14(22)10-20-9-13(21)11-3-2-4-12(16)15(11)17-20/h2-4,9H,5-8,10H2,1H3/p+1.
What are the key properties of 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one?
8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one has a molecular weight of 321.79 g/mol, XLogP of 0.24, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-2-[2-(4-methylpiperazin-1-yl)-2-oxoethyl]-1H-cinnolin-2-ium-4-one is sourced from PubChem (CID 3074512), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).