2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid

C10H13N3O5 — CID 11368844

IUPAC2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid
SMILESO=C(O)CC1CC([N+](=O)[O-])=C2NCCCN2C1=O
InChIInChI=1S/C10H13N3O5/c14-8(15)5-6-4-7(13(17)18)9-11-2-1-3-12(9)10(6)16/h6,11H,1-5H2,(H,14,15)
InChIKeyZJHYDFINGXYLSH-UHFFFAOYSA-N
MW255.23 g/mol
LogP-0.25
Rot. Bonds3

About 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid

2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid (PubChem CID 11368844) has the molecular formula C10H13N3O5 and a molecular weight of 255.23 g/mol. Its IUPAC name is 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid.

Molecular Properties

Compound Name2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid
PubChem CID11368844
Molecular FormulaC10H13N3O5
Molecular Weight255.23 g/mol
Exact Mass255.09
IUPAC Name2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid
SMILESO=C(O)CC1CC([N+](=O)[O-])=C2NCCCN2C1=O
InChIInChI=1S/C10H13N3O5/c14-8(15)5-6-4-7(13(17)18)9-11-2-1-3-12(9)10(6)16/h6,11H,1-5H2,(H,14,15)
InChIKeyZJHYDFINGXYLSH-UHFFFAOYSA-N
XLogP-0.25
TPSA112.78 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.23
LogP ≤ 5-0.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid 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 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid?
The IUPAC name of 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid (CID 11368844) is 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid.
What is the SMILES notation for 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid?
The canonical SMILES for 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid is O=C(O)CC1CC([N+](=O)[O-])=C2NCCCN2C1=O.
What is the InChIKey of 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid?
The InChIKey is ZJHYDFINGXYLSH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13N3O5/c14-8(15)5-6-4-7(13(17)18)9-11-2-1-3-12(9)10(6)16/h6,11H,1-5H2,(H,14,15).
What are the key properties of 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid?
2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid has a molecular weight of 255.23 g/mol, XLogP of -0.25, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9-nitro-6-oxo-1,2,3,4,7,8-hexahydropyrido[1,2-a]pyrimidin-7-yl)acetic acid is sourced from PubChem (CID 11368844), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).