1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione

C11H7BrClN3O4 — CID 66425169

IUPAC1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc([N+](=O)[O-])cc2Br)cc1Cl
InChIInChI=1S/C11H7BrClN3O4/c12-8-3-7(16(19)20)2-1-6(8)4-15-5-9(13)10(17)14-11(15)18/h1-3,5H,4H2,(H,14,17,18)
InChIKeyNODIMQAZRZQKEF-UHFFFAOYSA-N
MW360.55 g/mol
LogP1.91
Rot. Bonds3

About 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione

1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione (PubChem CID 66425169) has the molecular formula C11H7BrClN3O4 and a molecular weight of 360.55 g/mol. Its IUPAC name is 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione.

Molecular Properties

Compound Name1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
PubChem CID66425169
Molecular FormulaC11H7BrClN3O4
Molecular Weight360.55 g/mol
Exact Mass358.93
IUPAC Name1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione
SMILESO=c1[nH]c(=O)n(Cc2ccc([N+](=O)[O-])cc2Br)cc1Cl
InChIInChI=1S/C11H7BrClN3O4/c12-8-3-7(16(19)20)2-1-6(8)4-15-5-9(13)10(17)14-11(15)18/h1-3,5H,4H2,(H,14,17,18)
InChIKeyNODIMQAZRZQKEF-UHFFFAOYSA-N
XLogP1.91
TPSA98.00 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.55
LogP ≤ 51.91
H-Bond Donors ≤ 51
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

5-bromo-1-[(2-chloro-4-nitrophenyl)methyl]pyrimidine-2,4-dione
CID 63779276
1-[(2-bromo-4-nitrophenyl)methyl]-6-chloroindole
CID 116620686
2-[1-[(2-bromo-4-nitrophenyl)methyl]pyrrol-2-yl]ethanamine
CID 66406053
1-[(2-bromo-4-nitrophenyl)methyl]pyrrole-2-carboxylic acid
CID 79114040
1-[(2-methoxy-5-nitrophenyl)methyl]-5-methylpyrimidine-2,4-dione
CID 60734739
1-[(5-bromofuran-2-yl)methyl]-5-chloropyrimidine-2,4-dione
CID 66426182
2-[(5-chloro-2,4-dioxopyrimidin-1-yl)methyl]-4-fluorobenzonitrile
CID 103760336
5-bromo-1-[(2,5-dichlorophenyl)methyl]pyrimidine-2,4-dione
CID 65321201
1-[(2-bromo-4-nitrophenyl)methyl]piperazine
CID 60795735
5-chloro-1-[(2-chloro-3-fluorophenyl)methyl]pyrimidine-2,4-dione
CID 112549898
2-bromo-1-(bromomethyl)-4-nitrobenzene
CID 14644718
N-[(2-bromo-4-nitrophenyl)methyl]-4-chloroaniline
CID 60791048

Frequently Asked Questions

What is the IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione?
The IUPAC name of 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione (CID 66425169) is 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione.
What is the SMILES notation for 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione?
The canonical SMILES for 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione is O=c1[nH]c(=O)n(Cc2ccc([N+](=O)[O-])cc2Br)cc1Cl.
What is the InChIKey of 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione?
The InChIKey is NODIMQAZRZQKEF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7BrClN3O4/c12-8-3-7(16(19)20)2-1-6(8)4-15-5-9(13)10(17)14-11(15)18/h1-3,5H,4H2,(H,14,17,18).
What are the key properties of 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione?
1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione has a molecular weight of 360.55 g/mol, XLogP of 1.91, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-bromo-4-nitrophenyl)methyl]-5-chloropyrimidine-2,4-dione is sourced from PubChem (CID 66425169), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).