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

C11H7BrClN3O3 — CID 114583616

IUPAC5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7BrClN3O3/c12-9-10(13)14-6-15(11(9)17)5-7-2-1-3-8(4-7)16(18)19/h1-4,6H,5H2
InChIKeyXLMITZOFHKOULM-UHFFFAOYSA-N
MW344.55 g/mol
LogP2.62
Rot. Bonds3

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

5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one (PubChem CID 114583616) has the molecular formula C11H7BrClN3O3 and a molecular weight of 344.55 g/mol. Its IUPAC name is 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one.

Molecular Properties

Compound Name5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one
PubChem CID114583616
Molecular FormulaC11H7BrClN3O3
Molecular Weight344.55 g/mol
Exact Mass342.94
IUPAC Name5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one
SMILESO=c1c(Br)c(Cl)ncn1Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C11H7BrClN3O3/c12-9-10(13)14-6-15(11(9)17)5-7-2-1-3-8(4-7)16(18)19/h1-4,6H,5H2
InChIKeyXLMITZOFHKOULM-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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Frequently Asked Questions

What is the IUPAC name of 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one?
The IUPAC name of 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one (CID 114583616) is 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one.
What is the SMILES notation for 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one?
The canonical SMILES for 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one is O=c1c(Br)c(Cl)ncn1Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one?
The InChIKey is XLMITZOFHKOULM-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O3/c12-9-10(13)14-6-15(11(9)17)5-7-2-1-3-8(4-7)16(18)19/h1-4,6H,5H2.
What are the key properties of 5-bromo-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one?
5-bromo-6-chloro-3-[(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-6-chloro-3-[(3-nitrophenyl)methyl]pyrimidin-4-one is sourced from PubChem (CID 114583616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).