2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine

C9H11ClN2O — CID 104516725

IUPAC2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine
SMILESCOc1nccnc1/C=C/CCCl
InChIInChI=1S/C9H11ClN2O/c1-13-9-8(4-2-3-5-10)11-6-7-12-9/h2,4,6-7H,3,5H2,1H3/b4-2+
InChIKeyBUTFSKJCWIDYNY-DUXPYHPUSA-N
MW198.65 g/mol
LogP2.13
Rot. Bonds4

About 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine

2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine (PubChem CID 104516725) has the molecular formula C9H11ClN2O and a molecular weight of 198.65 g/mol. Its IUPAC name is 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine.

Molecular Properties

Compound Name2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine
PubChem CID104516725
Molecular FormulaC9H11ClN2O
Molecular Weight198.65 g/mol
Exact Mass198.06
IUPAC Name2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine
SMILESCOc1nccnc1/C=C/CCCl
InChIInChI=1S/C9H11ClN2O/c1-13-9-8(4-2-3-5-10)11-6-7-12-9/h2,4,6-7H,3,5H2,1H3/b4-2+
InChIKeyBUTFSKJCWIDYNY-DUXPYHPUSA-N
XLogP2.13
TPSA35.01 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500198.65
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}

Analyze 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine with MolForge

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

Launch Full Analysis

Related Compounds

(E)-4-(3-methoxypyrazin-2-yl)-N-(2-methylpropyl)but-3-en-1-amine
CID 104516737
5-(4-chlorobut-1-enyl)-3-methoxypyridin-2-amine
CID 170499115
methyl 2-(4-chlorobut-1-enyl)pyridine-4-carboxylate
CID 170499563
1-(4-chlorobut-1-enyl)-3-methoxy-5-methylbenzene
CID 170499055
4-chloro-2-(4-chlorobut-1-enyl)-1-methoxybenzene
CID 79019088
3-(4-chlorobut-1-enyl)-5-methoxyaniline
CID 170499226
1-chloro-4-(4-chlorobut-1-enyl)-2-methoxybenzene
CID 79698072
1-(4-chlorobut-1-enyl)-3,5-difluoro-2-methoxybenzene
CID 170499449
3-(3-methoxypyrazin-2-yl)propanal
CID 104516368
2-(iodomethyl)-3-methoxypyrazine
CID 174942843
5-chloro-3-(4-chlorobut-1-enyl)pyrazin-2-amine
CID 170498933
4-(4-chlorobut-1-enyl)pyrimidin-2-amine
CID 170498677

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine?
The IUPAC name of 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine (CID 104516725) is 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine.
What is the SMILES notation for 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine?
The canonical SMILES for 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine is COc1nccnc1/C=C/CCCl.
What is the InChIKey of 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine?
The InChIKey is BUTFSKJCWIDYNY-DUXPYHPUSA-N. The full InChI is InChI=1S/C9H11ClN2O/c1-13-9-8(4-2-3-5-10)11-6-7-12-9/h2,4,6-7H,3,5H2,1H3/b4-2+.
What are the key properties of 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine?
2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine has a molecular weight of 198.65 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-4-chlorobut-1-enyl]-3-methoxypyrazine is sourced from PubChem (CID 104516725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).