1-(azepan-1-yl)-3-hydroxypropan-1-one

C9H17NO2 — CID 82111325

IUPAC1-(azepan-1-yl)-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CCCCCC1
InChIInChI=1S/C9H17NO2/c11-8-5-9(12)10-6-3-1-2-4-7-10/h11H,1-8H2
InChIKeyMOIVYFFNDSEQIU-UHFFFAOYSA-N
MW171.24 g/mol
LogP0.77
Rot. Bonds2

About 1-(azepan-1-yl)-3-hydroxypropan-1-one

1-(azepan-1-yl)-3-hydroxypropan-1-one (PubChem CID 82111325) has the molecular formula C9H17NO2 and a molecular weight of 171.24 g/mol. Its IUPAC name is 1-(azepan-1-yl)-3-hydroxypropan-1-one.

Molecular Properties

Compound Name1-(azepan-1-yl)-3-hydroxypropan-1-one
PubChem CID82111325
Molecular FormulaC9H17NO2
Molecular Weight171.24 g/mol
Exact Mass171.13
IUPAC Name1-(azepan-1-yl)-3-hydroxypropan-1-one
SMILESO=C(CCO)N1CCCCCC1
InChIInChI=1S/C9H17NO2/c11-8-5-9(12)10-6-3-1-2-4-7-10/h11H,1-8H2
InChIKeyMOIVYFFNDSEQIU-UHFFFAOYSA-N
XLogP0.77
TPSA40.54 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.24
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Related Compounds

1,4-bis(azepan-1-yl)butane-1,4-dione
CID 5206430
1,12-bis(azonan-1-yl)dodecane-1,12-dione
CID 20752244
3-methoxy-1-piperidin-1-ylpropan-1-one
CID 15751929
1,3-bis(azepan-1-yl)propan-1-one
CID 109033498
N-(3-oxo-3-piperidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 115583806
[3-(azocan-1-yl)-3-oxopropyl] carbamate
CID 69258184
1,3-bis(azepan-1-yl)propane-1,3-dione
CID 108952660
3-ethoxy-1-piperidin-1-ylpropan-1-one
CID 63184381
ethane;1-pyrrolidin-1-ylbutan-1-one
CID 142223486
4-oxo-4-pyrrolidin-1-ylbutanoate
CID 6950884
4-(azepan-1-yl)-4-oxobutanenitrile
CID 82111512
N-(3-oxo-3-pyrrolidin-1-ylpropyl)pyrrolidine-1-carboxamide
CID 113221674

Frequently Asked Questions

What is the IUPAC name of 1-(azepan-1-yl)-3-hydroxypropan-1-one?
The IUPAC name of 1-(azepan-1-yl)-3-hydroxypropan-1-one (CID 82111325) is 1-(azepan-1-yl)-3-hydroxypropan-1-one.
What is the SMILES notation for 1-(azepan-1-yl)-3-hydroxypropan-1-one?
The canonical SMILES for 1-(azepan-1-yl)-3-hydroxypropan-1-one is O=C(CCO)N1CCCCCC1.
What is the InChIKey of 1-(azepan-1-yl)-3-hydroxypropan-1-one?
The InChIKey is MOIVYFFNDSEQIU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H17NO2/c11-8-5-9(12)10-6-3-1-2-4-7-10/h11H,1-8H2.
What are the key properties of 1-(azepan-1-yl)-3-hydroxypropan-1-one?
1-(azepan-1-yl)-3-hydroxypropan-1-one has a molecular weight of 171.24 g/mol, XLogP of 0.77, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(azepan-1-yl)-3-hydroxypropan-1-one is sourced from PubChem (CID 82111325), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).