8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine

C12H9ClN6O2 — CID 175276797

IUPAC8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine
SMILESNc1ncc2nc(Cl)n(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C12H9ClN6O2/c13-11-16-9-5-15-12(14)17-10(9)18(11)6-7-1-3-8(4-2-7)19(20)21/h1-5H,6H2,(H2,14,15,17)
InChIKeyCSNZWXYQYGBMRN-UHFFFAOYSA-N
MW304.70 g/mol
LogP2.02
Rot. Bonds3

About 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine

8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine (PubChem CID 175276797) has the molecular formula C12H9ClN6O2 and a molecular weight of 304.70 g/mol. Its IUPAC name is 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine.

Molecular Properties

Compound Name8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine
PubChem CID175276797
Molecular FormulaC12H9ClN6O2
Molecular Weight304.70 g/mol
Exact Mass304.05
IUPAC Name8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine
SMILESNc1ncc2nc(Cl)n(Cc3ccc([N+](=O)[O-])cc3)c2n1
InChIInChI=1S/C12H9ClN6O2/c13-11-16-9-5-15-12(14)17-10(9)18(11)6-7-1-3-8(4-2-7)19(20)21/h1-5H,6H2,(H2,14,15,17)
InChIKeyCSNZWXYQYGBMRN-UHFFFAOYSA-N
XLogP2.02
TPSA112.76 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.70
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine?
The IUPAC name of 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine (CID 175276797) is 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine.
What is the SMILES notation for 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine?
The canonical SMILES for 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine is Nc1ncc2nc(Cl)n(Cc3ccc([N+](=O)[O-])cc3)c2n1.
What is the InChIKey of 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine?
The InChIKey is CSNZWXYQYGBMRN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN6O2/c13-11-16-9-5-15-12(14)17-10(9)18(11)6-7-1-3-8(4-2-7)19(20)21/h1-5H,6H2,(H2,14,15,17).
What are the key properties of 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine?
8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine has a molecular weight of 304.70 g/mol, XLogP of 2.02, 3 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 8-chloro-9-[(4-nitrophenyl)methyl]purin-2-amine is sourced from PubChem (CID 175276797), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).