6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid

C11H11ClN2O2 — CID 87538634

IUPAC6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid
SMILESNc1ccc(Cl)nc1C#CCCCC(=O)O
InChIInChI=1S/C11H11ClN2O2/c12-10-7-6-8(13)9(14-10)4-2-1-3-5-11(15)16/h6-7H,1,3,5,13H2,(H,15,16)
InChIKeyXNMSMHPCKYMXCQ-UHFFFAOYSA-N
MW238.67 g/mol
LogP1.92
Rot. Bonds3

About 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid

6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid (PubChem CID 87538634) has the molecular formula C11H11ClN2O2 and a molecular weight of 238.67 g/mol. Its IUPAC name is 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid.

Molecular Properties

Compound Name6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid
PubChem CID87538634
Molecular FormulaC11H11ClN2O2
Molecular Weight238.67 g/mol
Exact Mass238.05
IUPAC Name6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid
SMILESNc1ccc(Cl)nc1C#CCCCC(=O)O
InChIInChI=1S/C11H11ClN2O2/c12-10-7-6-8(13)9(14-10)4-2-1-3-5-11(15)16/h6-7H,1,3,5,13H2,(H,15,16)
InChIKeyXNMSMHPCKYMXCQ-UHFFFAOYSA-N
XLogP1.92
TPSA76.21 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.67
LogP ≤ 51.92
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': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid?
The IUPAC name of 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid (CID 87538634) is 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid.
What is the SMILES notation for 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid?
The canonical SMILES for 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid is Nc1ccc(Cl)nc1C#CCCCC(=O)O.
What is the InChIKey of 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid?
The InChIKey is XNMSMHPCKYMXCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11ClN2O2/c12-10-7-6-8(13)9(14-10)4-2-1-3-5-11(15)16/h6-7H,1,3,5,13H2,(H,15,16).
What are the key properties of 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid?
6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid has a molecular weight of 238.67 g/mol, XLogP of 1.92, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-amino-6-chloro-2-pyridinyl)hex-5-ynoic acid is sourced from PubChem (CID 87538634), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).