(E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol

C9H10ClNO — CID 44517076

IUPAC(E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol
SMILESCc1cnc(Cl)c(/C=C/CO)c1
InChIInChI=1S/C9H10ClNO/c1-7-5-8(3-2-4-12)9(10)11-6-7/h2-3,5-6,12H,4H2,1H3/b3-2+
InChIKeyWBARJHONXLUJEK-NSCUHMNNSA-N
MW183.64 g/mol
LogP2.05
Rot. Bonds2

About (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol

(E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol (PubChem CID 44517076) has the molecular formula C9H10ClNO and a molecular weight of 183.64 g/mol. Its IUPAC name is (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol.

Molecular Properties

Compound Name(E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol
PubChem CID44517076
Molecular FormulaC9H10ClNO
Molecular Weight183.64 g/mol
Exact Mass183.05
IUPAC Name(E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol
SMILESCc1cnc(Cl)c(/C=C/CO)c1
InChIInChI=1S/C9H10ClNO/c1-7-5-8(3-2-4-12)9(10)11-6-7/h2-3,5-6,12H,4H2,1H3/b3-2+
InChIKeyWBARJHONXLUJEK-NSCUHMNNSA-N
XLogP2.05
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.64
LogP ≤ 52.05
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol?
The IUPAC name of (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol (CID 44517076) is (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol.
What is the SMILES notation for (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol?
The canonical SMILES for (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol is Cc1cnc(Cl)c(/C=C/CO)c1.
What is the InChIKey of (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol?
The InChIKey is WBARJHONXLUJEK-NSCUHMNNSA-N. The full InChI is InChI=1S/C9H10ClNO/c1-7-5-8(3-2-4-12)9(10)11-6-7/h2-3,5-6,12H,4H2,1H3/b3-2+.
What are the key properties of (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol?
(E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol has a molecular weight of 183.64 g/mol, XLogP of 2.05, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-(2-chloro-5-methyl-3-pyridinyl)prop-2-en-1-ol is sourced from PubChem (CID 44517076), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).