6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine

C14H12ClN5O2 — CID 162400298

IUPAC6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine
SMILESCC(C)n1cnc2c(-c3cc(Cl)cc([N+](=O)[O-])c3)ncnc21
InChIInChI=1S/C14H12ClN5O2/c1-8(2)19-7-18-13-12(16-6-17-14(13)19)9-3-10(15)5-11(4-9)20(21)22/h3-8H,1-2H3
InChIKeyUYPBPGGLZQEGAG-UHFFFAOYSA-N
MW317.74 g/mol
LogP3.64
Rot. Bonds3

About 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine

6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine (PubChem CID 162400298) has the molecular formula C14H12ClN5O2 and a molecular weight of 317.74 g/mol. Its IUPAC name is 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine.

Molecular Properties

Compound Name6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine
PubChem CID162400298
Molecular FormulaC14H12ClN5O2
Molecular Weight317.74 g/mol
Exact Mass317.07
IUPAC Name6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine
SMILESCC(C)n1cnc2c(-c3cc(Cl)cc([N+](=O)[O-])c3)ncnc21
InChIInChI=1S/C14H12ClN5O2/c1-8(2)19-7-18-13-12(16-6-17-14(13)19)9-3-10(15)5-11(4-9)20(21)22/h3-8H,1-2H3
InChIKeyUYPBPGGLZQEGAG-UHFFFAOYSA-N
XLogP3.64
TPSA86.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500317.74
LogP ≤ 53.64
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

6-(3-chloro-4-methylphenyl)-9-propan-2-ylpurine
CID 139188676
6-(3-tert-butyl-4-methylphenyl)-9-propan-2-ylpurine
CID 154717366
5-chloro-2-(9-propan-2-ylpurin-6-yl)benzonitrile
CID 154717869
3-(3-chloro-5-nitrophenyl)-4-(2-methylpropyl)-1,2,4-triazole
CID 115395694
2,6-bis(3,5-dichlorophenyl)-4-nitropyridine
CID 133087448
1-(3-chloro-5-nitrophenyl)ethanol
CID 139729439
3-(bromomethyl)-5-(3-chloro-5-nitrophenyl)-4-ethyl-1,2,4-triazole
CID 113302496
4-chloro-6-(3-chloro-5-fluorophenyl)-5-nitropyrimidine
CID 115504731
2-chloro-5-(3-chloro-5-nitrophenyl)-1,3,4-oxadiazole
CID 114770919
1-(3,5-dichlorophenyl)-3-fluoro-5-nitrobenzene
CID 134623777
3-(bromomethyl)-4-tert-butyl-5-(3-chloro-5-nitrophenyl)-1,2,4-triazole
CID 115399460
4-(3-chloro-5-nitrophenyl)-2-methylsulfanyl-6-oxo-1H-pyrimidine-5-carbonitrile
CID 168588177

Frequently Asked Questions

What is the IUPAC name of 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine?
The IUPAC name of 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine (CID 162400298) is 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine.
What is the SMILES notation for 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine?
The canonical SMILES for 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine is CC(C)n1cnc2c(-c3cc(Cl)cc([N+](=O)[O-])c3)ncnc21.
What is the InChIKey of 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine?
The InChIKey is UYPBPGGLZQEGAG-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12ClN5O2/c1-8(2)19-7-18-13-12(16-6-17-14(13)19)9-3-10(15)5-11(4-9)20(21)22/h3-8H,1-2H3.
What are the key properties of 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine?
6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine has a molecular weight of 317.74 g/mol, XLogP of 3.64, 3 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-chloro-5-nitrophenyl)-9-propan-2-ylpurine is sourced from PubChem (CID 162400298), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).