2-chloro-1-(2-methylazepan-1-yl)ethanone

C9H16ClNO — CID 21490096

IUPAC2-chloro-1-(2-methylazepan-1-yl)ethanone
SMILESCC1CCCCCN1C(=O)CCl
InChIInChI=1S/C9H16ClNO/c1-8-5-3-2-4-6-11(8)9(12)7-10/h8H,2-7H2,1H3
InChIKeyBDQVLOMUOLFNIF-UHFFFAOYSA-N
MW189.69 g/mol
LogP2.02
Rot. Bonds1

About 2-chloro-1-(2-methylazepan-1-yl)ethanone

2-chloro-1-(2-methylazepan-1-yl)ethanone (PubChem CID 21490096) has the molecular formula C9H16ClNO and a molecular weight of 189.69 g/mol. Its IUPAC name is 2-chloro-1-(2-methylazepan-1-yl)ethanone.

Molecular Properties

Compound Name2-chloro-1-(2-methylazepan-1-yl)ethanone
PubChem CID21490096
Molecular FormulaC9H16ClNO
Molecular Weight189.69 g/mol
Exact Mass189.09
IUPAC Name2-chloro-1-(2-methylazepan-1-yl)ethanone
SMILESCC1CCCCCN1C(=O)CCl
InChIInChI=1S/C9H16ClNO/c1-8-5-3-2-4-6-11(8)9(12)7-10/h8H,2-7H2,1H3
InChIKeyBDQVLOMUOLFNIF-UHFFFAOYSA-N
XLogP2.02
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.69
LogP ≤ 52.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1-[(2S)-2-methylazepan-1-yl]-6-[(2R)-2-methylazepan-1-yl]hexane-1,6-dione
CID 97317052
1-(2-methylpiperidin-1-yl)-2-sulfanylethanone
CID 60650037
1,5-bis[(2R)-2-methylpiperidin-1-yl]pentane-1,5-dione
CID 40599340
2-amino-1-(2-methylpiperidin-1-yl)ethanone
CID 24708863
2-chloro-1-[(2R)-2-ethylpiperidin-1-yl]ethanone
CID 7628883
3-amino-1-(2-methylpiperidin-1-yl)propan-1-one
CID 16796103
2-(methylamino)-1-(2-methylpiperidin-1-yl)ethanone
CID 24702742
(2S)-2-methylpiperidine-1-carbonyl chloride
CID 45081356
chloromethyl (2R)-2-methylpiperidine-1-carboxylate
CID 89037261
1-(2-methylazepan-1-yl)-2-propan-2-yloxyethanone
CID 112691040
2-(1-aminocyclobutyl)-1-(2-methylazepan-1-yl)ethanone
CID 79854226
ethane;1-(2-methylazepan-1-yl)ethanone
CID 143677776

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(2-methylazepan-1-yl)ethanone?
The IUPAC name of 2-chloro-1-(2-methylazepan-1-yl)ethanone (CID 21490096) is 2-chloro-1-(2-methylazepan-1-yl)ethanone.
What is the SMILES notation for 2-chloro-1-(2-methylazepan-1-yl)ethanone?
The canonical SMILES for 2-chloro-1-(2-methylazepan-1-yl)ethanone is CC1CCCCCN1C(=O)CCl.
What is the InChIKey of 2-chloro-1-(2-methylazepan-1-yl)ethanone?
The InChIKey is BDQVLOMUOLFNIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16ClNO/c1-8-5-3-2-4-6-11(8)9(12)7-10/h8H,2-7H2,1H3.
What are the key properties of 2-chloro-1-(2-methylazepan-1-yl)ethanone?
2-chloro-1-(2-methylazepan-1-yl)ethanone has a molecular weight of 189.69 g/mol, XLogP of 2.02, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(2-methylazepan-1-yl)ethanone is sourced from PubChem (CID 21490096), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).