6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine

C11H16ClN — CID 143188889

IUPAC6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine
SMILESC=C/C(Cl)=C\C1=C(C)NCCCC1
InChIInChI=1S/C11H16ClN/c1-3-11(12)8-10-6-4-5-7-13-9(10)2/h3,8,13H,1,4-7H2,2H3/b11-8+
InChIKeyKOHAUYXELQBSCA-DHZHZOJOSA-N
MW197.71 g/mol
LogP3.34
Rot. Bonds2

About 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine

6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine (PubChem CID 143188889) has the molecular formula C11H16ClN and a molecular weight of 197.71 g/mol. Its IUPAC name is 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine.

Molecular Properties

Compound Name6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine
PubChem CID143188889
Molecular FormulaC11H16ClN
Molecular Weight197.71 g/mol
Exact Mass197.10
IUPAC Name6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine
SMILESC=C/C(Cl)=C\C1=C(C)NCCCC1
InChIInChI=1S/C11H16ClN/c1-3-11(12)8-10-6-4-5-7-13-9(10)2/h3,8,13H,1,4-7H2,2H3/b11-8+
InChIKeyKOHAUYXELQBSCA-DHZHZOJOSA-N
XLogP3.34
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500197.71
LogP ≤ 53.34
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

Analyze 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine with MolForge

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Related Compounds

6-methyl-5-[(1Z)-4-methylpenta-1,3-dienyl]-1,2,3,4-tetrahydropyridine
CID 164553852
1-methyl-2-[(1E)-2-(trifluoromethyl)buta-1,3-dienyl]cyclohexene
CID 144510626
6-methyl-5-[(Z)-3-methylideneoct-1-enyl]-1,2,3,4-tetrahydropyridine;molecular hydrogen
CID 176954534
4,5-dimethyl-2,3-dihydro-1H-pyrrole;5,6-dimethyl-1,2,3,4-tetrahydropyridine
CID 143216266
ethane;2-methylideneazepane
CID 91022127
6-ethenyl-5-prop-1-en-2-yl-1,2,3,4-tetrahydropyridine
CID 153340913
5,6-dimethyl-1,2,3,4-tetrahydropyrazine
CID 55287033
(5-ethenyl-1,2,3,4-tetrahydropyridin-6-yl)-methylcarbamic acid
CID 163604347
azepan-2-ylidenetungsten
CID 177269467
2-oxo-1,3-diazepane-1-carbonyl chloride
CID 21444840
chloroethene;pyrrolidin-2-one
CID 159763245
(Z)-N-(5-methyl-1,2,3,4-tetrahydropyridin-6-yl)hex-1-en-3-imine
CID 142348356

Frequently Asked Questions

What is the IUPAC name of 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine?
The IUPAC name of 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine (CID 143188889) is 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine.
What is the SMILES notation for 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine?
The canonical SMILES for 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine is C=C/C(Cl)=C\C1=C(C)NCCCC1.
What is the InChIKey of 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine?
The InChIKey is KOHAUYXELQBSCA-DHZHZOJOSA-N. The full InChI is InChI=1S/C11H16ClN/c1-3-11(12)8-10-6-4-5-7-13-9(10)2/h3,8,13H,1,4-7H2,2H3/b11-8+.
What are the key properties of 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine?
6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine has a molecular weight of 197.71 g/mol, XLogP of 3.34, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(1E)-2-chlorobuta-1,3-dienyl]-7-methyl-2,3,4,5-tetrahydro-1H-azepine is sourced from PubChem (CID 143188889), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).