1-methylazepane-2-carbonyl chloride

C8H14ClNO — CID 88548044

IUPAC1-methylazepane-2-carbonyl chloride
SMILESCN1CCCCCC1C(=O)Cl
InChIInChI=1S/C8H14ClNO/c1-10-6-4-2-3-5-7(10)8(9)11/h7H,2-6H2,1H3
InChIKeyNREIEFQNHGEQBV-UHFFFAOYSA-N
MW175.66 g/mol
LogP1.63
Rot. Bonds1

About 1-methylazepane-2-carbonyl chloride

1-methylazepane-2-carbonyl chloride (PubChem CID 88548044) has the molecular formula C8H14ClNO and a molecular weight of 175.66 g/mol. Its IUPAC name is 1-methylazepane-2-carbonyl chloride.

Molecular Properties

Compound Name1-methylazepane-2-carbonyl chloride
PubChem CID88548044
Molecular FormulaC8H14ClNO
Molecular Weight175.66 g/mol
Exact Mass175.08
IUPAC Name1-methylazepane-2-carbonyl chloride
SMILESCN1CCCCCC1C(=O)Cl
InChIInChI=1S/C8H14ClNO/c1-10-6-4-2-3-5-7(10)8(9)11/h7H,2-6H2,1H3
InChIKeyNREIEFQNHGEQBV-UHFFFAOYSA-N
XLogP1.63
TPSA20.31 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500175.66
LogP ≤ 51.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

hydron;1-methylpiperidine-2-carboxylic acid;chloride
CID 44558462
ethane;1-methylpiperidine-2-carboxamide
CID 143592848
azepan-1-yl-(1-methylpyrrolidin-2-yl)methanone
CID 110856335
(2R)-1-methylpiperidine-2-carboxylic acid;1-[(2R)-1-methylpiperidin-2-yl]ethanone
CID 160589871
(2S)-1-methylpyrrolidine-2-carboxylic acid
CID 158548617
cyclobutyl-[4-(1-methylazepane-2-carbonyl)-1,4-diazepan-1-yl]methanone
CID 131912157
(2S)-1-methylpyrrolidine-2-carboxamide
CID 14245857
1-methylpyrrolidine-2-carboxylic acid;hydrate
CID 2849411
1-chloropyrrolidine-2-carbonyl chloride
CID 174531062
N-(1-aminoethylidene)-1-methylpiperidine-2-carboxamide
CID 144817633
methyl 2-(1-methylpiperidin-2-yl)prop-2-enoate
CID 117266926
1-methylpyrrolidine-2-carboxamide;hydrochloride
CID 66716063

Frequently Asked Questions

What is the IUPAC name of 1-methylazepane-2-carbonyl chloride?
The IUPAC name of 1-methylazepane-2-carbonyl chloride (CID 88548044) is 1-methylazepane-2-carbonyl chloride.
What is the SMILES notation for 1-methylazepane-2-carbonyl chloride?
The canonical SMILES for 1-methylazepane-2-carbonyl chloride is CN1CCCCCC1C(=O)Cl.
What is the InChIKey of 1-methylazepane-2-carbonyl chloride?
The InChIKey is NREIEFQNHGEQBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H14ClNO/c1-10-6-4-2-3-5-7(10)8(9)11/h7H,2-6H2,1H3.
What are the key properties of 1-methylazepane-2-carbonyl chloride?
1-methylazepane-2-carbonyl chloride has a molecular weight of 175.66 g/mol, XLogP of 1.63, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methylazepane-2-carbonyl chloride is sourced from PubChem (CID 88548044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).