2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one

C9H6ClN3O3 — CID 86690355

IUPAC2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C9H6ClN3O3/c1-5-3-2-4-12-8(5)11-7(10)6(9(12)14)13(15)16/h2-4H,1H3
InChIKeyOZUPKYIYKGXSOO-UHFFFAOYSA-N
MW239.62 g/mol
LogP1.56
Rot. Bonds1

About 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one

2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 86690355) has the molecular formula C9H6ClN3O3 and a molecular weight of 239.62 g/mol. Its IUPAC name is 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID86690355
Molecular FormulaC9H6ClN3O3
Molecular Weight239.62 g/mol
Exact Mass239.01
IUPAC Name2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C9H6ClN3O3/c1-5-3-2-4-12-8(5)11-7(10)6(9(12)14)13(15)16/h2-4H,1H3
InChIKeyOZUPKYIYKGXSOO-UHFFFAOYSA-N
XLogP1.56
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.62
LogP ≤ 51.56
H-Bond Donors ≤ 50
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'}

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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 86690355) is 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one is Cc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12.
What is the InChIKey of 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is OZUPKYIYKGXSOO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O3/c1-5-3-2-4-12-8(5)11-7(10)6(9(12)14)13(15)16/h2-4H,1H3.
What are the key properties of 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 239.62 g/mol, XLogP of 1.56, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 86690355), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).