3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol

C8H7ClN2O — CID 169484748

IUPAC3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol
SMILESNc1ccc(Cl)nc1C#CCO
InChIInChI=1S/C8H7ClN2O/c9-8-4-3-6(10)7(11-8)2-1-5-12/h3-4,12H,5,10H2
InChIKeyBCJQTIDCHDEXHI-UHFFFAOYSA-N
MW182.61 g/mol
LogP0.66
Rot. Bonds

About 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol

3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol (PubChem CID 169484748) has the molecular formula C8H7ClN2O and a molecular weight of 182.61 g/mol. Its IUPAC name is 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol.

Molecular Properties

Compound Name3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol
PubChem CID169484748
Molecular FormulaC8H7ClN2O
Molecular Weight182.61 g/mol
Exact Mass182.02
IUPAC Name3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol
SMILESNc1ccc(Cl)nc1C#CCO
InChIInChI=1S/C8H7ClN2O/c9-8-4-3-6(10)7(11-8)2-1-5-12/h3-4,12H,5,10H2
InChIKeyBCJQTIDCHDEXHI-UHFFFAOYSA-N
XLogP0.66
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500182.61
LogP ≤ 50.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol?
The IUPAC name of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol (CID 169484748) is 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol.
What is the SMILES notation for 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol?
The canonical SMILES for 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol is Nc1ccc(Cl)nc1C#CCO.
What is the InChIKey of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol?
The InChIKey is BCJQTIDCHDEXHI-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2O/c9-8-4-3-6(10)7(11-8)2-1-5-12/h3-4,12H,5,10H2.
What are the key properties of 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol?
3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol has a molecular weight of 182.61 g/mol, XLogP of 0.66, 0 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-amino-6-chloro-2-pyridinyl)prop-2-yn-1-ol is sourced from PubChem (CID 169484748), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).