7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one

C9H5Cl2N3O3 — CID 46398536

IUPAC7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(CCl)nc2ccc(Cl)cn12
InChIInChI=1S/C9H5Cl2N3O3/c10-3-6-8(14(16)17)9(15)13-4-5(11)1-2-7(13)12-6/h1-2,4H,3H2
InChIKeyFVYKVOQRZZKJIN-UHFFFAOYSA-N
MW274.06 g/mol
LogP1.99
Rot. Bonds2

About 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one

7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46398536) has the molecular formula C9H5Cl2N3O3 and a molecular weight of 274.06 g/mol. Its IUPAC name is 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46398536
Molecular FormulaC9H5Cl2N3O3
Molecular Weight274.06 g/mol
Exact Mass272.97
IUPAC Name7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(CCl)nc2ccc(Cl)cn12
InChIInChI=1S/C9H5Cl2N3O3/c10-3-6-8(14(16)17)9(15)13-4-5(11)1-2-7(13)12-6/h1-2,4H,3H2
InChIKeyFVYKVOQRZZKJIN-UHFFFAOYSA-N
XLogP1.99
TPSA77.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500274.06
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

7-chloro-2-(hydroxymethyl)-3-iodopyrido[1,2-a]pyrimidin-4-one
CID 59654171
6-chloro-2-(chloromethyl)-3-propylimidazo[1,2-a]pyridine
CID 22335107
2,7-dimethyl-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 24862942
methyl 7-chloro-3-hydroxy-4-oxopyrido[1,2-a]pyrimidine-2-carboxylate
CID 58101028
3-bromo-2-(chloromethyl)-7-fluoropyrido[1,2-a]pyrimidin-4-one
CID 66831405
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 4-chloro-2-nitrobenzoate
CID 18199873
6-chloro-2-ethylimidazo[1,2-a]pyridine-3-carbaldehyde
CID 88901019
6-chloro-2-nitro-[1,2,4]triazolo[1,5-a]pyridine
CID 83880374
7-chloro-2-[(3-nitrophenyl)methylsulfanyl]pyrido[1,2-a][1,3,5]triazin-4-one
CID 7259463
(7-chloro-4-oxopyrido[1,2-a]pyrimidin-2-yl)methyl 1-nitro-9,10-dioxoanthracene-2-carboxylate
CID 55478912
7-chloro-2-[(3-nitroanilino)methyl]pyrido[1,2-a]pyrimidin-4-one
CID 51224595
2-(bromomethyl)-7-chloropyrido[1,2-a]pyrimidin-4-one
CID 81223581

Frequently Asked Questions

What is the IUPAC name of 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46398536) is 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(CCl)nc2ccc(Cl)cn12.
What is the InChIKey of 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is FVYKVOQRZZKJIN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H5Cl2N3O3/c10-3-6-8(14(16)17)9(15)13-4-5(11)1-2-7(13)12-6/h1-2,4H,3H2.
What are the key properties of 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one?
7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 274.06 g/mol, XLogP of 1.99, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 7-chloro-2-(chloromethyl)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46398536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).