1-carbonochloridoylpiperazin-1-ium-1-carboxylate

C6H9ClN2O3 — CID 88748408

IUPAC1-carbonochloridoylpiperazin-1-ium-1-carboxylate
SMILESO=C([O-])[N+]1(C(=O)Cl)CCNCC1
InChIInChI=1S/C6H9ClN2O3/c7-5(10)9(6(11)12)3-1-8-2-4-9/h8H,1-4H2
InChIKeyCPCSRMBPRFLHLV-UHFFFAOYSA-N
MW192.60 g/mol
LogP-0.89
Rot. Bonds

About 1-carbonochloridoylpiperazin-1-ium-1-carboxylate

1-carbonochloridoylpiperazin-1-ium-1-carboxylate (PubChem CID 88748408) has the molecular formula C6H9ClN2O3 and a molecular weight of 192.60 g/mol. Its IUPAC name is 1-carbonochloridoylpiperazin-1-ium-1-carboxylate.

Molecular Properties

Compound Name1-carbonochloridoylpiperazin-1-ium-1-carboxylate
PubChem CID88748408
Molecular FormulaC6H9ClN2O3
Molecular Weight192.60 g/mol
Exact Mass192.03
IUPAC Name1-carbonochloridoylpiperazin-1-ium-1-carboxylate
SMILESO=C([O-])[N+]1(C(=O)Cl)CCNCC1
InChIInChI=1S/C6H9ClN2O3/c7-5(10)9(6(11)12)3-1-8-2-4-9/h8H,1-4H2
InChIKeyCPCSRMBPRFLHLV-UHFFFAOYSA-N
XLogP-0.89
TPSA69.23 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500192.60
LogP ≤ 5-0.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acid_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_2', 'substructure': 'N/A'}

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Related Compounds

1-oxidoimidazolidin-1-ium-1-carbonyl chloride
CID 88763643
1-ethyl-1,4-diazepan-1-ium-1-carboxylate
CID 68851234
carbamoyl chloride;piperazine
CID 22220031
4-carboxymorpholin-4-ium-4-carboxylate
CID 70289245
1-carbamimidoylpiperazin-1-ium-1-carboxamide
CID 69030693
1-hydroxy-1-oxidopiperazin-1-ium
CID 87244759
(2R)-1-tert-butyl-2-(hydroxymethyl)piperazin-1-ium-1-carboxylate
CID 67123405
cobalt(3+);oxalate;1,4,7,10-tetrazacyclododecane;perchlorate
CID 139154121
calcium;2-[2-[bis(carboxylatomethyl)amino]ethyl-(carboxylatomethyl)amino]acetate;hydron;piperazine
CID 76955902
2-[1-(carboxymethyl)-4,8,11-triaza-1-azoniacyclotetradec-1-yl]acetate
CID 88686240
1-hydroxy-1-methylpiperazin-1-ium
CID 89307990
5-(1-methylpiperazin-1-ium-1-yl)pentanoic acid
CID 70330548

Frequently Asked Questions

What is the IUPAC name of 1-carbonochloridoylpiperazin-1-ium-1-carboxylate?
The IUPAC name of 1-carbonochloridoylpiperazin-1-ium-1-carboxylate (CID 88748408) is 1-carbonochloridoylpiperazin-1-ium-1-carboxylate.
What is the SMILES notation for 1-carbonochloridoylpiperazin-1-ium-1-carboxylate?
The canonical SMILES for 1-carbonochloridoylpiperazin-1-ium-1-carboxylate is O=C([O-])[N+]1(C(=O)Cl)CCNCC1.
What is the InChIKey of 1-carbonochloridoylpiperazin-1-ium-1-carboxylate?
The InChIKey is CPCSRMBPRFLHLV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9ClN2O3/c7-5(10)9(6(11)12)3-1-8-2-4-9/h8H,1-4H2.
What are the key properties of 1-carbonochloridoylpiperazin-1-ium-1-carboxylate?
1-carbonochloridoylpiperazin-1-ium-1-carboxylate has a molecular weight of 192.60 g/mol, XLogP of -0.89, 0 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-carbonochloridoylpiperazin-1-ium-1-carboxylate is sourced from PubChem (CID 88748408), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).