acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine

C9H16N2O2 — CID 67501262

IUPACacetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
SMILESC1CN=C2CCCN2C1.CC(=O)O
InChIInChI=1S/C7H12N2.C2H4O2/c1-3-7-8-4-2-6-9(7)5-1;1-2(3)4/h1-6H2;1H3,(H,3,4)
InChIKeyOMAXTNHYQWXDRY-UHFFFAOYSA-N
MW184.24 g/mol
LogP0.98
Rot. Bonds

About acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine

acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine (PubChem CID 67501262) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine.

Molecular Properties

Compound Nameacetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
PubChem CID67501262
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Nameacetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine
SMILESC1CN=C2CCCN2C1.CC(=O)O
InChIInChI=1S/C7H12N2.C2H4O2/c1-3-7-8-4-2-6-9(7)5-1;1-2(3)4/h1-6H2;1H3,(H,3,4)
InChIKeyOMAXTNHYQWXDRY-UHFFFAOYSA-N
XLogP0.98
TPSA52.90 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
The IUPAC name of acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine (CID 67501262) is acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine.
What is the SMILES notation for acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
The canonical SMILES for acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine is C1CN=C2CCCN2C1.CC(=O)O.
What is the InChIKey of acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
The InChIKey is OMAXTNHYQWXDRY-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H12N2.C2H4O2/c1-3-7-8-4-2-6-9(7)5-1;1-2(3)4/h1-6H2;1H3,(H,3,4).
What are the key properties of acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine?
acetic acid;2,3,4,6,7,8-hexahydropyrrolo[1,2-a]pyrimidine has a molecular weight of 184.24 g/mol, XLogP of 0.98, 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-hexahydropyrrolo[1,2-a]pyrimidine is sourced from PubChem (CID 67501262), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).