5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid

C11H13ClN2O2 — CID 150537732

IUPAC5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid
SMILESO=C(O)CC=CCNCc1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2O2/c12-10-5-4-9(8-14-10)7-13-6-2-1-3-11(15)16/h1-2,4-5,8,13H,3,6-7H2,(H,15,16)
InChIKeyIFEZNYVEOGGVAT-UHFFFAOYSA-N
MW240.69 g/mol
LogP1.86
Rot. Bonds6

About 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid

5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid (PubChem CID 150537732) has the molecular formula C11H13ClN2O2 and a molecular weight of 240.69 g/mol. Its IUPAC name is 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid.

Molecular Properties

Compound Name5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid
PubChem CID150537732
Molecular FormulaC11H13ClN2O2
Molecular Weight240.69 g/mol
Exact Mass240.07
IUPAC Name5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid
SMILESO=C(O)CC=CCNCc1ccc(Cl)nc1
InChIInChI=1S/C11H13ClN2O2/c12-10-5-4-9(8-14-10)7-13-6-2-1-3-11(15)16/h1-2,4-5,8,13H,3,6-7H2,(H,15,16)
InChIKeyIFEZNYVEOGGVAT-UHFFFAOYSA-N
XLogP1.86
TPSA62.22 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.69
LogP ≤ 51.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': '2-halo_pyridine', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-[(6-chloro-3-pyridinyl)methylamino]-N-prop-2-enylacetamide
CID 115919826
3-[(6-chloro-3-pyridinyl)methylamino]-N-methylpropanamide
CID 115683654
3-[(6-chloro-3-pyridinyl)methylamino]-N,N-dimethylpropanamide
CID 115678460
3-(6-chloro-3-pyridinyl)-3-oxopropanoic acid
CID 55267358
(6-chloro-3-pyridinyl)methylhydrazine;hydrochloride
CID 53229944
(6-chloro-3-pyridinyl)methylcarbamodithioic acid
CID 11807317
1-(6-chloro-3-pyridinyl)-N-(1H-imidazol-5-ylmethyl)methanamine;hydrochloride
CID 115607264
N-[(6-chloro-3-pyridinyl)methyl]-3,3-dimethylbutan-1-amine
CID 115683638
N'-[(6-chloro-3-pyridinyl)methyl]propane-1,3-diamine;hydrochloride
CID 86584506
3-[4-[(6-chloropyridine-3-carbonyl)amino]phenyl]propanoic acid
CID 81368393
CID 163533915
CID 163533915
1-(6-chloro-3-pyridinyl)-N-[(2,6-difluorophenyl)methyl]methanamine
CID 83338791

Frequently Asked Questions

What is the IUPAC name of 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid?
The IUPAC name of 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid (CID 150537732) is 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid.
What is the SMILES notation for 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid?
The canonical SMILES for 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid is O=C(O)CC=CCNCc1ccc(Cl)nc1.
What is the InChIKey of 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid?
The InChIKey is IFEZNYVEOGGVAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13ClN2O2/c12-10-5-4-9(8-14-10)7-13-6-2-1-3-11(15)16/h1-2,4-5,8,13H,3,6-7H2,(H,15,16).
What are the key properties of 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid?
5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid has a molecular weight of 240.69 g/mol, XLogP of 1.86, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(6-chloro-3-pyridinyl)methylamino]pent-3-enoic acid is sourced from PubChem (CID 150537732), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).