2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate

C9H19NO3 — CID 139058202

IUPAC2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate
SMILESO.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h1-7,10H2,(H,11,12);1H2
InChIKeyWRSFRDZQQUAKNA-UHFFFAOYSA-N
MW189.25 g/mol
LogP-1.51
Rot. Bonds3

About 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate

2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate (PubChem CID 139058202) has the molecular formula C9H19NO3 and a molecular weight of 189.25 g/mol. Its IUPAC name is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate.

Molecular Properties

Compound Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate
PubChem CID139058202
Molecular FormulaC9H19NO3
Molecular Weight189.25 g/mol
Exact Mass189.14
IUPAC Name2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate
SMILESO.[NH3+]CC1(CC(=O)[O-])CCCCC1
InChIInChI=1S/C9H17NO2.H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h1-7,10H2,(H,11,12);1H2
InChIKeyWRSFRDZQQUAKNA-UHFFFAOYSA-N
XLogP-1.51
TPSA99.27 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.25
LogP ≤ 5-1.51
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate?
The IUPAC name of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate (CID 139058202) is 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate.
What is the SMILES notation for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate?
The canonical SMILES for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate is O.[NH3+]CC1(CC(=O)[O-])CCCCC1.
What is the InChIKey of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate?
The InChIKey is WRSFRDZQQUAKNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2.H2O/c10-7-9(6-8(11)12)4-2-1-3-5-9;/h1-7,10H2,(H,11,12);1H2.
What are the key properties of 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate?
2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate has a molecular weight of 189.25 g/mol, XLogP of -1.51, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(azaniumylmethyl)cyclohexyl]acetate;hydrate is sourced from PubChem (CID 139058202), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).