methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate

C12H19N3O5 — CID 139081085

IUPACmethanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate
SMILESC1C[NH2+]CC[NH2+]1.CO.O=C([O-])c1cccnc1C(=O)[O-]
InChIInChI=1S/C7H5NO4.C4H10N2.CH4O/c9-6(10)4-2-1-3-8-5(4)7(11)12;1-2-6-4-3-5-1;1-2/h1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;2H,1H3
InChIKeyFKRYAUIRYRIFCV-UHFFFAOYSA-N
MW285.30 g/mol
LogP-5.46
Rot. Bonds2

About methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate

methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate (PubChem CID 139081085) has the molecular formula C12H19N3O5 and a molecular weight of 285.30 g/mol. Its IUPAC name is methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate.

Molecular Properties

Compound Namemethanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate
PubChem CID139081085
Molecular FormulaC12H19N3O5
Molecular Weight285.30 g/mol
Exact Mass285.13
IUPAC Namemethanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate
SMILESC1C[NH2+]CC[NH2+]1.CO.O=C([O-])c1cccnc1C(=O)[O-]
InChIInChI=1S/C7H5NO4.C4H10N2.CH4O/c9-6(10)4-2-1-3-8-5(4)7(11)12;1-2-6-4-3-5-1;1-2/h1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;2H,1H3
InChIKeyFKRYAUIRYRIFCV-UHFFFAOYSA-N
XLogP-5.46
TPSA146.60 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 5-5.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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Related Compounds

Quinolinic Acid
CID 1066
2,5-Pyridinedicarboxylic acid
CID 7493
5-Ethylquinolinic acid
CID 113606
Npc323084
CID 5460301
2,3-Dimethyl 2,3-pyridinedicarboxylate
CID 69058
2-Methyl 2,3-pyridinedicarboxylate
CID 98626
2-Acetyl-3-pyridinecarboxylic acid
CID 10176278
2,3-Pyridinedicarboxylic acid, 5-methyl-, 2,3-dimethyl ester
CID 11745869
2,3-Pyridinedicarboxylic acid, 5-methyl-
CID 14425308
3-Pyridinemethanaminium, 5,6-bis(methoxycarbonyl)-N,N,N-trimethyl-, bromide (1:1)
CID 87397956
Kdoam-1
CID 126961671
2-Carbamoylpyridine-3-carboxylic acid
CID 258810

Frequently Asked Questions

What is the IUPAC name of methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate?
The IUPAC name of methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate (CID 139081085) is methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate.
What is the SMILES notation for methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate?
The canonical SMILES for methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate is C1C[NH2+]CC[NH2+]1.CO.O=C([O-])c1cccnc1C(=O)[O-].
What is the InChIKey of methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate?
The InChIKey is FKRYAUIRYRIFCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5NO4.C4H10N2.CH4O/c9-6(10)4-2-1-3-8-5(4)7(11)12;1-2-6-4-3-5-1;1-2/h1-3H,(H,9,10)(H,11,12);5-6H,1-4H2;2H,1H3.
What are the key properties of methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate?
methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate has a molecular weight of 285.30 g/mol, XLogP of -5.46, 2 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;piperazine-1,4-diium;pyridine-2,3-dicarboxylate is sourced from PubChem (CID 139081085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).