1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid

C12H19N3O4 — CID 45109730

IUPAC1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid
SMILESCN1CCN(Cc2ccc[nH]2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H17N3.C2H2O4/c1-12-5-7-13(8-6-12)9-10-3-2-4-11-10;3-1(4)2(5)6/h2-4,11H,5-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyQYXKTOYBGNQETE-UHFFFAOYSA-N
MW269.30 g/mol
LogP-0.08
Rot. Bonds2

About 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid

1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid (PubChem CID 45109730) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid.

Molecular Properties

Compound Name1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid
PubChem CID45109730
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid
SMILESCN1CCN(Cc2ccc[nH]2)CC1.O=C(O)C(=O)O
InChIInChI=1S/C10H17N3.C2H2O4/c1-12-5-7-13(8-6-12)9-10-3-2-4-11-10;3-1(4)2(5)6/h2-4,11H,5-9H2,1H3;(H,3,4)(H,5,6)
InChIKeyQYXKTOYBGNQETE-UHFFFAOYSA-N
XLogP-0.08
TPSA96.87 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 5-0.08
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid?
The IUPAC name of 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid (CID 45109730) is 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid.
What is the SMILES notation for 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid?
The canonical SMILES for 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid is CN1CCN(Cc2ccc[nH]2)CC1.O=C(O)C(=O)O.
What is the InChIKey of 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid?
The InChIKey is QYXKTOYBGNQETE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17N3.C2H2O4/c1-12-5-7-13(8-6-12)9-10-3-2-4-11-10;3-1(4)2(5)6/h2-4,11H,5-9H2,1H3;(H,3,4)(H,5,6).
What are the key properties of 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid?
1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid has a molecular weight of 269.30 g/mol, XLogP of -0.08, 2 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(1H-pyrrol-2-ylmethyl)piperazine;oxalic acid is sourced from PubChem (CID 45109730), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).