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

C9H6ClN3O4 — CID 89368729

IUPAC2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C9H6ClN3O4/c1-17-5-3-2-4-12-8(5)11-7(10)6(9(12)14)13(15)16/h2-4H,1H3
InChIKeyREZZCZVEJDUXJB-UHFFFAOYSA-N
MW255.62 g/mol
LogP1.26
Rot. Bonds2

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

2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 89368729) has the molecular formula C9H6ClN3O4 and a molecular weight of 255.62 g/mol. Its IUPAC name is 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID89368729
Molecular FormulaC9H6ClN3O4
Molecular Weight255.62 g/mol
Exact Mass255.00
IUPAC Name2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCOc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C9H6ClN3O4/c1-17-5-3-2-4-12-8(5)11-7(10)6(9(12)14)13(15)16/h2-4H,1H3
InChIKeyREZZCZVEJDUXJB-UHFFFAOYSA-N
XLogP1.26
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.62
LogP ≤ 51.26
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Related Compounds

2-chloro-3-nitro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 1204835
2-Chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 87170367
9-Hydroxy-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 12349773
2-(Iodomethyl)-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 89369397
2-Chloro-9-methoxy-3-nitrosopyrido[1,2-a]pyrimidin-4-one
CID 123402839
9-Methoxy-2-nitrosopyrido[1,2-a]pyrimidin-4-one
CID 123492079
2-Hydroxy-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 136636029
9-Methoxy-2-methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 144220398

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 89368729) is 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one is COc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12.
What is the InChIKey of 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is REZZCZVEJDUXJB-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6ClN3O4/c1-17-5-3-2-4-12-8(5)11-7(10)6(9(12)14)13(15)16/h2-4H,1H3.
What are the key properties of 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 255.62 g/mol, XLogP of 1.26, 2 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-methoxy-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 89368729), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).