2-(2-bromo-2-phenylethyl)-5-nitropyrimidine

C12H10BrN3O2 — CID 63202569

IUPAC2-(2-bromo-2-phenylethyl)-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(CC(Br)c2ccccc2)nc1
InChIInChI=1S/C12H10BrN3O2/c13-11(9-4-2-1-3-5-9)6-12-14-7-10(8-15-12)16(17)18/h1-5,7-8,11H,6H2
InChIKeyQIXRKVKPQZLLAL-UHFFFAOYSA-N
MW308.14 g/mol
LogP3.06
Rot. Bonds4

About 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine

2-(2-bromo-2-phenylethyl)-5-nitropyrimidine (PubChem CID 63202569) has the molecular formula C12H10BrN3O2 and a molecular weight of 308.14 g/mol. Its IUPAC name is 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine.

Molecular Properties

Compound Name2-(2-bromo-2-phenylethyl)-5-nitropyrimidine
PubChem CID63202569
Molecular FormulaC12H10BrN3O2
Molecular Weight308.14 g/mol
Exact Mass307.00
IUPAC Name2-(2-bromo-2-phenylethyl)-5-nitropyrimidine
SMILESO=[N+]([O-])c1cnc(CC(Br)c2ccccc2)nc1
InChIInChI=1S/C12H10BrN3O2/c13-11(9-4-2-1-3-5-9)6-12-14-7-10(8-15-12)16(17)18/h1-5,7-8,11H,6H2
InChIKeyQIXRKVKPQZLLAL-UHFFFAOYSA-N
XLogP3.06
TPSA68.92 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.14
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-2-(2-bromo-2-phenylethyl)pyrimidine
CID 63873636
2-(2-bromo-2-phenylethyl)-3-nitropyridine
CID 63203042
2-(5-nitro-2-pyridinyl)-1-phenylethanamine
CID 55162185
N-methyl-1-(5-nitropyrimidin-2-yl)pentan-2-amine
CID 63199835
1-[2-bromo-2-(4-bromophenyl)ethyl]-4-nitrobenzene
CID 63543637
1-(5-nitropyrimidin-2-yl)-N-propylbutan-2-amine
CID 63202169
2-(5-nitropyrimidin-2-yl)acetonitrile
CID 63204082
2-(3-bromo-5-nitro-2-pyridinyl)-N-ethyl-1-phenylethanamine
CID 79531257
nitro(phenyl)methanamine
CID 174706034
1-nitro-4-(1-phenylethyl)benzene
CID 11790935
2-(3,5-dinitrophenyl)-1-phenylethanol
CID 88671107
1-(5-nitropyrimidin-2-yl)propan-2-one
CID 63198896

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine?
The IUPAC name of 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine (CID 63202569) is 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine.
What is the SMILES notation for 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine?
The canonical SMILES for 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine is O=[N+]([O-])c1cnc(CC(Br)c2ccccc2)nc1.
What is the InChIKey of 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine?
The InChIKey is QIXRKVKPQZLLAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10BrN3O2/c13-11(9-4-2-1-3-5-9)6-12-14-7-10(8-15-12)16(17)18/h1-5,7-8,11H,6H2.
What are the key properties of 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine?
2-(2-bromo-2-phenylethyl)-5-nitropyrimidine has a molecular weight of 308.14 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-2-phenylethyl)-5-nitropyrimidine is sourced from PubChem (CID 63202569), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).