4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

C13H15N3O3 — CID 114326766

IUPAC4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESNCc1cc(C(=O)NC2C=CC(C(=O)O)C2)ccn1
InChIInChI=1S/C13H15N3O3/c14-7-11-5-8(3-4-15-11)12(17)16-10-2-1-9(6-10)13(18)19/h1-5,9-10H,6-7,14H2,(H,16,17)(H,18,19)
InChIKeyITIJVGQTWMDZAP-UHFFFAOYSA-N
MW261.28 g/mol
LogP0.30
Rot. Bonds4

About 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid

4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (PubChem CID 114326766) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.

Molecular Properties

Compound Name4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
PubChem CID114326766
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid
SMILESNCc1cc(C(=O)NC2C=CC(C(=O)O)C2)ccn1
InChIInChI=1S/C13H15N3O3/c14-7-11-5-8(3-4-15-11)12(17)16-10-2-1-9(6-10)13(18)19/h1-5,9-10H,6-7,14H2,(H,16,17)(H,18,19)
InChIKeyITIJVGQTWMDZAP-UHFFFAOYSA-N
XLogP0.30
TPSA105.31 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 50.30
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The IUPAC name of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid (CID 114326766) is 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid.
What is the SMILES notation for 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The canonical SMILES for 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is NCc1cc(C(=O)NC2C=CC(C(=O)O)C2)ccn1.
What is the InChIKey of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
The InChIKey is ITIJVGQTWMDZAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-7-11-5-8(3-4-15-11)12(17)16-10-2-1-9(6-10)13(18)19/h1-5,9-10H,6-7,14H2,(H,16,17)(H,18,19).
What are the key properties of 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid?
4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid has a molecular weight of 261.28 g/mol, XLogP of 0.30, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[2-(aminomethyl)pyridine-4-carbonyl]amino]cyclopent-2-ene-1-carboxylic acid is sourced from PubChem (CID 114326766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).