2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

C9H16ClNO2 — CID 116634371

IUPAC2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CCl)N1CCCCCC1CO
InChIInChI=1S/C9H16ClNO2/c10-6-9(13)11-5-3-1-2-4-8(11)7-12/h8,12H,1-7H2
InChIKeySNOFJERABMYJKV-UHFFFAOYSA-N
MW205.68 g/mol
LogP0.99
Rot. Bonds2

About 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone

2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (PubChem CID 116634371) has the molecular formula C9H16ClNO2 and a molecular weight of 205.68 g/mol. Its IUPAC name is 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.

Molecular Properties

Compound Name2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
PubChem CID116634371
Molecular FormulaC9H16ClNO2
Molecular Weight205.68 g/mol
Exact Mass205.09
IUPAC Name2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
SMILESO=C(CCl)N1CCCCCC1CO
InChIInChI=1S/C9H16ClNO2/c10-6-9(13)11-5-3-1-2-4-8(11)7-12/h8,12H,1-7H2
InChIKeySNOFJERABMYJKV-UHFFFAOYSA-N
XLogP0.99
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.68
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

2-chloro-1-[2-(hydroxymethyl)azetidin-1-yl]ethanone
CID 165442368
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
4-hydroxy-1-[2-(hydroxymethyl)azepan-1-yl]butan-1-one
CID 116640578
3-chloro-1-[2-(hydroxymethyl)pyrrolidin-1-yl]propan-1-one
CID 61409554
cyclopentyl-[2-(hydroxymethyl)azepan-1-yl]methanone
CID 116636172
2-chloro-1-(2-methylazepan-1-yl)ethanone
CID 21490096
4-chloro-1-[(2R)-2-(hydroxymethyl)pyrrolidin-1-yl]butan-1-one
CID 107216553
5-hydroxy-1-[2-(hydroxymethyl)piperidin-1-yl]pentan-1-one
CID 79199717
2-(azetidin-3-yl)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634525
2-(ethylamino)-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116634633
2-tert-butylsulfanyl-1-[2-(hydroxymethyl)azepan-1-yl]ethanone
CID 116636535
2-[1-[2-[2-(hydroxymethyl)azepan-1-yl]-2-oxoethyl]cyclopentyl]acetic acid
CID 116634316

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The IUPAC name of 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone (CID 116634371) is 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone.
What is the SMILES notation for 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The canonical SMILES for 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is O=C(CCl)N1CCCCCC1CO.
What is the InChIKey of 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
The InChIKey is SNOFJERABMYJKV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO2/c10-6-9(13)11-5-3-1-2-4-8(11)7-12/h8,12H,1-7H2.
What are the key properties of 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone?
2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone has a molecular weight of 205.68 g/mol, XLogP of 0.99, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-[2-(hydroxymethyl)azepan-1-yl]ethanone is sourced from PubChem (CID 116634371), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).