2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

C10H6ClF2N3O4 — CID 87170367

IUPAC2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(F)(F)Oc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C10H6ClF2N3O4/c1-10(12,13)20-5-3-2-4-15-8(5)14-7(11)6(9(15)17)16(18)19/h2-4H,1H3
InChIKeyYJGNDPQHSWMPHB-UHFFFAOYSA-N
MW305.62 g/mol
LogP2.25
Rot. Bonds3

About 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 87170367) has the molecular formula C10H6ClF2N3O4 and a molecular weight of 305.62 g/mol. Its IUPAC name is 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID87170367
Molecular FormulaC10H6ClF2N3O4
Molecular Weight305.62 g/mol
Exact Mass305.00
IUPAC Name2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESCC(F)(F)Oc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12
InChIInChI=1S/C10H6ClF2N3O4/c1-10(12,13)20-5-3-2-4-15-8(5)14-7(11)6(9(15)17)16(18)19/h2-4H,1H3
InChIKeyYJGNDPQHSWMPHB-UHFFFAOYSA-N
XLogP2.25
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.62
LogP ≤ 52.25
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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Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 87170367) is 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is CC(F)(F)Oc1cccn2c(=O)c([N+](=O)[O-])c(Cl)nc12.
What is the InChIKey of 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is YJGNDPQHSWMPHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6ClF2N3O4/c1-10(12,13)20-5-3-2-4-15-8(5)14-7(11)6(9(15)17)16(18)19/h2-4H,1H3.
What are the key properties of 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 305.62 g/mol, XLogP of 2.25, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(1,1-difluoroethoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 87170367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).