acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

C11H20N2O2 — CID 22623619

IUPACacetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CC(=O)O
InChIInChI=1S/C9H16N2.C2H4O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2(3)4/h1-8H2;1H3,(H,3,4)
InChIKeyRFDSHFWVUOCHRM-UHFFFAOYSA-N
MW212.29 g/mol
LogP1.76
Rot. Bonds

About acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine

acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (PubChem CID 22623619) has the molecular formula C11H20N2O2 and a molecular weight of 212.29 g/mol. Its IUPAC name is acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.

Molecular Properties

Compound Nameacetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
PubChem CID22623619
Molecular FormulaC11H20N2O2
Molecular Weight212.29 g/mol
Exact Mass212.15
IUPAC Nameacetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine
SMILESC1CCC2=NCCCN2CC1.CC(=O)O
InChIInChI=1S/C9H16N2.C2H4O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2(3)4/h1-8H2;1H3,(H,3,4)
InChIKeyRFDSHFWVUOCHRM-UHFFFAOYSA-N
XLogP1.76
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500212.29
LogP ≤ 51.76
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Analyze acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The IUPAC name of acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine (CID 22623619) is acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine.
What is the SMILES notation for acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The canonical SMILES for acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is C1CCC2=NCCCN2CC1.CC(=O)O.
What is the InChIKey of acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
The InChIKey is RFDSHFWVUOCHRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2.C2H4O2/c1-2-5-9-10-6-4-8-11(9)7-3-1;1-2(3)4/h1-8H2;1H3,(H,3,4).
What are the key properties of acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine?
acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine has a molecular weight of 212.29 g/mol, XLogP of 1.76, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;2,3,4,6,7,8,9,10-octahydropyrimido[1,2-a]azepine is sourced from PubChem (CID 22623619), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).