5-chloropentyl azepane-1-carboxylate

C12H22ClNO2 — CID 103970757

IUPAC5-chloropentyl azepane-1-carboxylate
SMILESO=C(OCCCCCCl)N1CCCCCC1
InChIInChI=1S/C12H22ClNO2/c13-8-4-3-7-11-16-12(15)14-9-5-1-2-6-10-14/h1-11H2
InChIKeyXLGIGJAOWVADRG-UHFFFAOYSA-N
MW247.77 g/mol
LogP3.41
Rot. Bonds5

About 5-chloropentyl azepane-1-carboxylate

5-chloropentyl azepane-1-carboxylate (PubChem CID 103970757) has the molecular formula C12H22ClNO2 and a molecular weight of 247.77 g/mol. Its IUPAC name is 5-chloropentyl azepane-1-carboxylate.

Molecular Properties

Compound Name5-chloropentyl azepane-1-carboxylate
PubChem CID103970757
Molecular FormulaC12H22ClNO2
Molecular Weight247.77 g/mol
Exact Mass247.13
IUPAC Name5-chloropentyl azepane-1-carboxylate
SMILESO=C(OCCCCCCl)N1CCCCCC1
InChIInChI=1S/C12H22ClNO2/c13-8-4-3-7-11-16-12(15)14-9-5-1-2-6-10-14/h1-11H2
InChIKeyXLGIGJAOWVADRG-UHFFFAOYSA-N
XLogP3.41
TPSA29.54 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.77
LogP ≤ 53.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

5-chloropentyl pyrrolidine-1-carboxylate
CID 103970759
3-chloropropyl pyrrolidine-1-carboxylate
CID 103970586
5-bromopentyl piperidine-1-carboxylate
CID 103970657
2-(2-chloroethoxy)ethyl azepane-1-carboxylate
CID 103970627
4-methoxybutyl pyrrolidine-1-carboxylate
CID 172841954
3-hydroxypropyl pyrrolidine-1-carboxylate
CID 118095652
2-aminoethyl piperidine-1-carboxylate
CID 58684414
propyl azepane-1-carboxylate
CID 91585333
2-cyclopropylethyl piperidine-1-carboxylate
CID 142778075
ethyl azacycloundecane-1-carboxylate
CID 67670496
fluoromethyl piperidine-1-carboxylate
CID 141168732
3-(4-cyanophenoxy)propyl piperidine-1-carboxylate
CID 172799104

Frequently Asked Questions

What is the IUPAC name of 5-chloropentyl azepane-1-carboxylate?
The IUPAC name of 5-chloropentyl azepane-1-carboxylate (CID 103970757) is 5-chloropentyl azepane-1-carboxylate.
What is the SMILES notation for 5-chloropentyl azepane-1-carboxylate?
The canonical SMILES for 5-chloropentyl azepane-1-carboxylate is O=C(OCCCCCCl)N1CCCCCC1.
What is the InChIKey of 5-chloropentyl azepane-1-carboxylate?
The InChIKey is XLGIGJAOWVADRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H22ClNO2/c13-8-4-3-7-11-16-12(15)14-9-5-1-2-6-10-14/h1-11H2.
What are the key properties of 5-chloropentyl azepane-1-carboxylate?
5-chloropentyl azepane-1-carboxylate has a molecular weight of 247.77 g/mol, XLogP of 3.41, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloropentyl azepane-1-carboxylate is sourced from PubChem (CID 103970757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).