5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one

C12H9BrClN3O3 — CID 114583513

IUPAC5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrClN3O3/c13-10-11(14)15-7-16(12(10)18)6-5-8-3-1-2-4-9(8)17(19)20/h1-4,7H,5-6H2
InChIKeyKMBYKOZQVCAXJU-UHFFFAOYSA-N
MW358.58 g/mol
LogP2.81
Rot. Bonds4

About 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one

5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one (PubChem CID 114583513) has the molecular formula C12H9BrClN3O3 and a molecular weight of 358.58 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
PubChem CID114583513
Molecular FormulaC12H9BrClN3O3
Molecular Weight358.58 g/mol
Exact Mass356.95
IUPAC Name5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1CCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C12H9BrClN3O3/c13-10-11(14)15-7-16(12(10)18)6-5-8-3-1-2-4-9(8)17(19)20/h1-4,7H,5-6H2
InChIKeyKMBYKOZQVCAXJU-UHFFFAOYSA-N
XLogP2.81
TPSA78.03 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500358.58
LogP ≤ 52.81
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

3-chloro-1-[2-(2-nitrophenyl)ethyl]pyrazin-2-one
CID 114561625
5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one
CID 114583616
5-nitro-3-[2-[2-(trifluoromethyl)phenyl]ethyl]quinazolin-4-one
CID 165403766
3-[2-(2-nitrophenyl)ethyl]-1,3-thiazol-2-one
CID 116622699
1-[2-(2-nitrophenyl)ethyl]imidazole
CID 63811296
5-amino-3-[(4-bromo-2-nitrophenyl)methyl]-6-chloropyrimidin-4-one
CID 114582874
1-[(2-chlorophenyl)methyl]-3-nitropyridin-2-one
CID 714064
5-bromo-6-chloro-3-[2-(4-methyl-1,3-thiazol-5-yl)ethyl]pyrimidin-4-one
CID 114583715
2-(5-bromo-4-chloro-6-oxopyrimidin-1-yl)-N-phenylacetamide
CID 114583395
6-chloro-2-ethyl-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one
CID 114584324
[1-[2-(2-chlorophenyl)ethyl]-4-nitropyrazol-3-yl]methanol
CID 178141630
1-[2-(2-nitrophenyl)ethyl]-6-oxopyridazine-3-carboxylic acid
CID 114696008

Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one (CID 114583513) is 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1CCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
The InChIKey is KMBYKOZQVCAXJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9BrClN3O3/c13-10-11(14)15-7-16(12(10)18)6-5-8-3-1-2-4-9(8)17(19)20/h1-4,7H,5-6H2.
What are the key properties of 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one has a molecular weight of 358.58 g/mol, XLogP of 2.81, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-6-chloro-3-[2-(2-nitrophenyl)ethyl]pyrimidin-4-one is sourced from PubChem (CID 114583513), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).