(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol

C10H12ClNO — CID 130635000

IUPAC(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol
SMILESC=CC[C@H](O)c1cc(C)cnc1Cl
InChIInChI=1S/C10H12ClNO/c1-3-4-9(13)8-5-7(2)6-12-10(8)11/h3,5-6,9,13H,1,4H2,2H3/t9-/m0/s1
InChIKeyKADQOIZHGDXUBA-VIFPVBQESA-N
MW197.66 g/mol
LogP2.65
Rot. Bonds3

About (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol

(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol (PubChem CID 130635000) has the molecular formula C10H12ClNO and a molecular weight of 197.66 g/mol. Its IUPAC name is (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol.

Molecular Properties

Compound Name(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol
PubChem CID130635000
Molecular FormulaC10H12ClNO
Molecular Weight197.66 g/mol
Exact Mass197.06
IUPAC Name(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol
SMILESC=CC[C@H](O)c1cc(C)cnc1Cl
InChIInChI=1S/C10H12ClNO/c1-3-4-9(13)8-5-7(2)6-12-10(8)11/h3,5-6,9,13H,1,4H2,2H3/t9-/m0/s1
InChIKeyKADQOIZHGDXUBA-VIFPVBQESA-N
XLogP2.65
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.66
LogP ≤ 52.65
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol?
The IUPAC name of (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol (CID 130635000) is (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol.
What is the SMILES notation for (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol?
The canonical SMILES for (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol is C=CC[C@H](O)c1cc(C)cnc1Cl.
What is the InChIKey of (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol?
The InChIKey is KADQOIZHGDXUBA-VIFPVBQESA-N. The full InChI is InChI=1S/C10H12ClNO/c1-3-4-9(13)8-5-7(2)6-12-10(8)11/h3,5-6,9,13H,1,4H2,2H3/t9-/m0/s1.
What are the key properties of (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol?
(1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol has a molecular weight of 197.66 g/mol, XLogP of 2.65, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-1-(2-chloro-5-methyl-3-pyridinyl)but-3-en-1-ol is sourced from PubChem (CID 130635000), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).