2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

C14H7BrClN3O4 — CID 46634596

IUPAC2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2ccc(Cl)cc2Br)nc2ccccn12
InChIInChI=1S/C14H7BrClN3O4/c15-9-7-8(16)4-5-10(9)23-13-12(19(21)22)14(20)18-6-2-1-3-11(18)17-13/h1-7H
InChIKeyGSYNRHOCBKLHTE-UHFFFAOYSA-N
MW396.58 g/mol
LogP3.81
Rot. Bonds3

About 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one

2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (PubChem CID 46634596) has the molecular formula C14H7BrClN3O4 and a molecular weight of 396.58 g/mol. Its IUPAC name is 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.

Molecular Properties

Compound Name2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
PubChem CID46634596
Molecular FormulaC14H7BrClN3O4
Molecular Weight396.58 g/mol
Exact Mass394.93
IUPAC Name2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
SMILESO=c1c([N+](=O)[O-])c(Oc2ccc(Cl)cc2Br)nc2ccccn12
InChIInChI=1S/C14H7BrClN3O4/c15-9-7-8(16)4-5-10(9)23-13-12(19(21)22)14(20)18-6-2-1-3-11(18)17-13/h1-7H
InChIKeyGSYNRHOCBKLHTE-UHFFFAOYSA-N
XLogP3.81
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500396.58
LogP ≤ 53.81
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-(3,5-dichlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 55522452
2-(2-methoxyphenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 56811205
3-methyl-4-(3-nitro-4-oxopyrido[1,2-a]pyrimidin-2-yl)oxybenzonitrile
CID 133282842
1-[2-(2-bromo-4-chlorophenoxy)imidazo[1,2-a]pyridin-3-yl]-N-methylmethanamine
CID 43478720
3-nitro-2-[2-(2,2,2-trifluoroethoxy)phenoxy]pyrido[1,2-a]pyrimidin-4-one
CID 133287394
3-nitro-2-pyridin-3-yloxypyrido[1,2-a]pyrimidin-4-one
CID 42943726
6-(2-bromo-4-chlorophenoxy)-N-methyl-5-nitropyrimidin-4-amine
CID 38739779
2-(2,4-difluorophenoxy)-3-nitroimidazo[1,2-a]pyridine
CID 51245760
2-[4-(3-chlorophenyl)sulfonylpiperazin-1-yl]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 46560149
2-[2-[(4-chlorophenyl)methoxy]ethylamino]-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 133390167
2-(6,7-dimethoxy-3,4-dihydro-1H-isoquinolin-2-yl)-3-nitropyrido[1,2-a]pyrimidin-4-one
CID 42885343
2-(2-bromo-4-methoxyphenoxy)imidazo[1,2-a]pyridine-3-carbaldehyde
CID 104707934

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The IUPAC name of 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one (CID 46634596) is 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one.
What is the SMILES notation for 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The canonical SMILES for 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is O=c1c([N+](=O)[O-])c(Oc2ccc(Cl)cc2Br)nc2ccccn12.
What is the InChIKey of 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
The InChIKey is GSYNRHOCBKLHTE-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H7BrClN3O4/c15-9-7-8(16)4-5-10(9)23-13-12(19(21)22)14(20)18-6-2-1-3-11(18)17-13/h1-7H.
What are the key properties of 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one?
2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one has a molecular weight of 396.58 g/mol, XLogP of 3.81, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-chlorophenoxy)-3-nitropyrido[1,2-a]pyrimidin-4-one is sourced from PubChem (CID 46634596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).