3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol

C8H9ClN2O — CID 169454250

IUPAC3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol
SMILESNc1ccnc(Cl)c1C=CCO
InChIInChI=1S/C8H9ClN2O/c9-8-6(2-1-5-12)7(10)3-4-11-8/h1-4,12H,5H2,(H2,10,11)
InChIKeyDPIQXBPBKGWBHD-UHFFFAOYSA-N
MW184.63 g/mol
LogP1.32
Rot. Bonds2

About 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol

3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol (PubChem CID 169454250) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol.

Molecular Properties

Compound Name3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol
PubChem CID169454250
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol
SMILESNc1ccnc(Cl)c1C=CCO
InChIInChI=1S/C8H9ClN2O/c9-8-6(2-1-5-12)7(10)3-4-11-8/h1-4,12H,5H2,(H2,10,11)
InChIKeyDPIQXBPBKGWBHD-UHFFFAOYSA-N
XLogP1.32
TPSA59.14 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol?
The IUPAC name of 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol (CID 169454250) is 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol.
What is the SMILES notation for 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol?
The canonical SMILES for 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol is Nc1ccnc(Cl)c1C=CCO.
What is the InChIKey of 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol?
The InChIKey is DPIQXBPBKGWBHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9ClN2O/c9-8-6(2-1-5-12)7(10)3-4-11-8/h1-4,12H,5H2,(H2,10,11).
What are the key properties of 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol?
3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol has a molecular weight of 184.63 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-amino-2-chloro-3-pyridinyl)prop-2-en-1-ol is sourced from PubChem (CID 169454250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).