2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

C9H3ClF3N3O3 — CID 87170426

IUPAC2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Cl)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C9H3ClF3N3O3/c10-6-5(16(18)19)8(17)15-3-1-2-4(7(15)14-6)9(11,12)13/h1-3H
InChIKeyNXGSCYKYOOYTTO-UHFFFAOYSA-N
MW293.59 g/mol
LogP2.27
Rot. Bonds1

About 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one

2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (PubChem CID 87170426) has the molecular formula C9H3ClF3N3O3 and a molecular weight of 293.59 g/mol. Its IUPAC name is 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
PubChem CID87170426
Molecular FormulaC9H3ClF3N3O3
Molecular Weight293.59 g/mol
Exact Mass292.98
IUPAC Name2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Cl)nc2c(C(F)(F)F)cccn12
InChIInChI=1S/C9H3ClF3N3O3/c10-6-5(16(18)19)8(17)15-3-1-2-4(7(15)14-6)9(11,12)13/h1-3H
InChIKeyNXGSCYKYOOYTTO-UHFFFAOYSA-N
XLogP2.27
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.59
LogP ≤ 52.27
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'}

Analyze 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-chloro-3-nitro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 1204835
9-Methyl-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 12349774
3-Amino-2-chloro-9-(trifluoromethyl)-4H-pyrido[1,2-A]pyrimidin-4-one
CID 71743866
2-Chloro-9-methyl-3-nitro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 86690355
7-Chloro-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 83892268
2-chloro-3-methyl-7-nitro-4H-pyrido[1,2-a]pyrimidin-4-one
CID 165479016

Frequently Asked Questions

What is the IUPAC name of 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one (CID 87170426) is 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(Cl)nc2c(C(F)(F)F)cccn12.
What is the InChIKey of 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
The InChIKey is NXGSCYKYOOYTTO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H3ClF3N3O3/c10-6-5(16(18)19)8(17)15-3-1-2-4(7(15)14-6)9(11,12)13/h1-3H.
What are the key properties of 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one?
2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one has a molecular weight of 293.59 g/mol, XLogP of 2.27, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-3-nitro-9-(trifluoromethyl)pyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 87170426), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).