[(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite

C9H12ClNO — CID 143418746

IUPAC[(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite
SMILESC=C/C(=C\C1=CN(C)CC1)OCl
InChIInChI=1S/C9H12ClNO/c1-3-9(12-10)6-8-4-5-11(2)7-8/h3,6-7H,1,4-5H2,2H3/b9-6+
InChIKeyRTFGGLBSLUADPM-RMKNXTFCSA-N
MW185.65 g/mol
LogP2.45
Rot. Bonds3

About [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite

[(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite (PubChem CID 143418746) has the molecular formula C9H12ClNO and a molecular weight of 185.65 g/mol. Its IUPAC name is [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite.

Molecular Properties

Compound Name[(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite
PubChem CID143418746
Molecular FormulaC9H12ClNO
Molecular Weight185.65 g/mol
Exact Mass185.06
IUPAC Name[(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite
SMILESC=C/C(=C\C1=CN(C)CC1)OCl
InChIInChI=1S/C9H12ClNO/c1-3-9(12-10)6-8-4-5-11(2)7-8/h3,6-7H,1,4-5H2,2H3/b9-6+
InChIKeyRTFGGLBSLUADPM-RMKNXTFCSA-N
XLogP2.45
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.65
LogP ≤ 52.45
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'polyene', 'substructure': 'N/A'}

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Related Compounds

(1Z)-1-[2-[(dimethylamino)methyl]cyclopenta-2,4-dien-1-ylidene]propan-1-olate
CID 134966484

Frequently Asked Questions

What is the IUPAC name of [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite?
The IUPAC name of [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite (CID 143418746) is [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite.
What is the SMILES notation for [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite?
The canonical SMILES for [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite is C=C/C(=C\C1=CN(C)CC1)OCl.
What is the InChIKey of [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite?
The InChIKey is RTFGGLBSLUADPM-RMKNXTFCSA-N. The full InChI is InChI=1S/C9H12ClNO/c1-3-9(12-10)6-8-4-5-11(2)7-8/h3,6-7H,1,4-5H2,2H3/b9-6+.
What are the key properties of [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite?
[(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite has a molecular weight of 185.65 g/mol, XLogP of 2.45, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for [(1E)-1-(1-methyl-2,3-dihydropyrrol-4-yl)buta-1,3-dien-2-yl] hypochlorite is sourced from PubChem (CID 143418746), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).