azepan-2-one;benzene;1-chlorobutane

C16H26ClNO — CID 174949082

IUPACazepan-2-one;benzene;1-chlorobutane
SMILESCCCCCl.O=C1CCCCCN1.c1ccccc1
InChIInChI=1S/C6H11NO.C6H6.C4H9Cl/c8-6-4-2-1-3-5-7-6;1-2-4-6-5-3-1;1-2-3-4-5/h1-5H2,(H,7,8);1-6H;2-4H2,1H3
InChIKeyUNEOXNTXMVLIPS-UHFFFAOYSA-N
MW283.84 g/mol
LogP4.39
Rot. Bonds2

About azepan-2-one;benzene;1-chlorobutane

azepan-2-one;benzene;1-chlorobutane (PubChem CID 174949082) has the molecular formula C16H26ClNO and a molecular weight of 283.84 g/mol. Its IUPAC name is azepan-2-one;benzene;1-chlorobutane.

Molecular Properties

Compound Nameazepan-2-one;benzene;1-chlorobutane
PubChem CID174949082
Molecular FormulaC16H26ClNO
Molecular Weight283.84 g/mol
Exact Mass283.17
IUPAC Nameazepan-2-one;benzene;1-chlorobutane
SMILESCCCCCl.O=C1CCCCCN1.c1ccccc1
InChIInChI=1S/C6H11NO.C6H6.C4H9Cl/c8-6-4-2-1-3-5-7-6;1-2-4-6-5-3-1;1-2-3-4-5/h1-5H2,(H,7,8);1-6H;2-4H2,1H3
InChIKeyUNEOXNTXMVLIPS-UHFFFAOYSA-N
XLogP4.39
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.84
LogP ≤ 54.39
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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azepan-2-one;cyclohexane
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azocan-2-one
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azacyclotetracosan-2-one
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butylbenzene;pyrrolidin-2-one
CID 175394564
magnesium azepan-2-one
CID 18987030
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CID 22023756
bis(azepan-2-one);dihydrochloride
CID 158190902
CID 70405773
CID 70405773
bis(azepan-2-one);dimethylsilane
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Frequently Asked Questions

What is the IUPAC name of azepan-2-one;benzene;1-chlorobutane?
The IUPAC name of azepan-2-one;benzene;1-chlorobutane (CID 174949082) is azepan-2-one;benzene;1-chlorobutane.
What is the SMILES notation for azepan-2-one;benzene;1-chlorobutane?
The canonical SMILES for azepan-2-one;benzene;1-chlorobutane is CCCCCl.O=C1CCCCCN1.c1ccccc1.
What is the InChIKey of azepan-2-one;benzene;1-chlorobutane?
The InChIKey is UNEOXNTXMVLIPS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO.C6H6.C4H9Cl/c8-6-4-2-1-3-5-7-6;1-2-4-6-5-3-1;1-2-3-4-5/h1-5H2,(H,7,8);1-6H;2-4H2,1H3.
What are the key properties of azepan-2-one;benzene;1-chlorobutane?
azepan-2-one;benzene;1-chlorobutane has a molecular weight of 283.84 g/mol, XLogP of 4.39, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for azepan-2-one;benzene;1-chlorobutane is sourced from PubChem (CID 174949082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).