4-(2,3-diaminophenyl)piperazine-1-carboxylic acid

C11H16N4O2 — CID 141138614

IUPAC4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
SMILESNc1cccc(N2CCN(C(=O)O)CC2)c1N
InChIInChI=1S/C11H16N4O2/c12-8-2-1-3-9(10(8)13)14-4-6-15(7-5-14)11(16)17/h1-3H,4-7,12-13H2,(H,16,17)
InChIKeyRJUJKCQLYMQZGQ-UHFFFAOYSA-N
MW236.28 g/mol
LogP0.65
Rot. Bonds1

About 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid

4-(2,3-diaminophenyl)piperazine-1-carboxylic acid (PubChem CID 141138614) has the molecular formula C11H16N4O2 and a molecular weight of 236.28 g/mol. Its IUPAC name is 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid.

Molecular Properties

Compound Name4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
PubChem CID141138614
Molecular FormulaC11H16N4O2
Molecular Weight236.28 g/mol
Exact Mass236.13
IUPAC Name4-(2,3-diaminophenyl)piperazine-1-carboxylic acid
SMILESNc1cccc(N2CCN(C(=O)O)CC2)c1N
InChIInChI=1S/C11H16N4O2/c12-8-2-1-3-9(10(8)13)14-4-6-15(7-5-14)11(16)17/h1-3H,4-7,12-13H2,(H,16,17)
InChIKeyRJUJKCQLYMQZGQ-UHFFFAOYSA-N
XLogP0.65
TPSA95.82 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500236.28
LogP ≤ 50.65
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid?
The IUPAC name of 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid (CID 141138614) is 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid.
What is the SMILES notation for 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid?
The canonical SMILES for 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid is Nc1cccc(N2CCN(C(=O)O)CC2)c1N.
What is the InChIKey of 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid?
The InChIKey is RJUJKCQLYMQZGQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O2/c12-8-2-1-3-9(10(8)13)14-4-6-15(7-5-14)11(16)17/h1-3H,4-7,12-13H2,(H,16,17).
What are the key properties of 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid?
4-(2,3-diaminophenyl)piperazine-1-carboxylic acid has a molecular weight of 236.28 g/mol, XLogP of 0.65, 1 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2,3-diaminophenyl)piperazine-1-carboxylic acid is sourced from PubChem (CID 141138614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).