5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one

C11H7BrClN3O3 — CID 66308691

IUPAC5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7BrClN3O3/c12-8-4-14-6-15(11(8)17)5-7-1-2-9(13)10(3-7)16(18)19/h1-4,6H,5H2
InChIKeyWBRRYWTZKDSUED-UHFFFAOYSA-N
MW344.55 g/mol
LogP2.62
Rot. Bonds3

About 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one

5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 66308691) has the molecular formula C11H7BrClN3O3 and a molecular weight of 344.55 g/mol. Its IUPAC name is 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID66308691
Molecular FormulaC11H7BrClN3O3
Molecular Weight344.55 g/mol
Exact Mass342.94
IUPAC Name5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)cncn1Cc1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C11H7BrClN3O3/c12-8-4-14-6-15(11(8)17)5-7-1-2-9(13)10(3-7)16(18)19/h1-4,6H,5H2
InChIKeyWBRRYWTZKDSUED-UHFFFAOYSA-N
XLogP2.62
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500344.55
LogP ≤ 52.62
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'}

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Related Compounds

1-[(4-chloro-3-nitrophenyl)methyl]benzimidazole
CID 43350320
2-[(4-chloro-3-nitrophenyl)methyl]-6-methylpyridazin-3-one
CID 62923890
3-[(4-bromo-3-nitrophenyl)methyl]thieno[2,3-d]pyrimidin-4-one
CID 115557852
5-bromo-3-[(3-chloro-4-pyridinyl)methyl]pyrimidin-4-one
CID 66310203
2-[(4-chloro-3-nitrophenyl)methyl]pyridazin-3-one
CID 62849253
3-[(4-chloro-3-nitrophenyl)methyl]-5-iodo-2-methylpyrimidin-4-one
CID 66340486
2-[(4-chloro-3-nitrophenyl)methyl]isoindole-1,3-dione
CID 18621850
4-chloro-1-[(4-chloro-3-nitrophenyl)methyl]-3,5-dimethylpyrazole
CID 55039076
1-[(4-chloro-3-nitrophenyl)methyl]-2-propan-2-ylimidazole
CID 43350346
1-[(4-amino-3-nitrophenyl)methyl]-3-bromopyridin-2-one
CID 114761473
5-bromo-3-[(2-hydrazinyl-4-pyridinyl)methyl]pyrimidin-4-one
CID 66310429
5-bromo-3-[(4-chloro-2,6-difluorophenyl)methyl]pyrimidin-4-one
CID 68840357

Frequently Asked Questions

What is the IUPAC name of 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one (CID 66308691) is 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one is O=c1c(Br)cncn1Cc1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is WBRRYWTZKDSUED-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O3/c12-8-4-14-6-15(11(8)17)5-7-1-2-9(13)10(3-7)16(18)19/h1-4,6H,5H2.
What are the key properties of 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one?
5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one has a molecular weight of 344.55 g/mol, XLogP of 2.62, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-3-[(4-chloro-3-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 66308691), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).