2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine

C11H8ClN6O2+ — CID 123756354

IUPAC2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine
SMILESO=[N+]([O-])c1cccc(Nc2nc(Cl)nc3[nH+]c[nH]c23)c1
InChIInChI=1S/C11H7ClN6O2/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-2-1-3-7(4-6)18(19)20/h1-5H,(H2,13,14,15,16,17)/p+1
InChIKeyCHOHUTWWDHJALH-UHFFFAOYSA-O
MW291.68 g/mol
LogP2.08
Rot. Bonds3

About 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine

2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine (PubChem CID 123756354) has the molecular formula C11H8ClN6O2+ and a molecular weight of 291.68 g/mol. Its IUPAC name is 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine.

Molecular Properties

Compound Name2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine
PubChem CID123756354
Molecular FormulaC11H8ClN6O2+
Molecular Weight291.68 g/mol
Exact Mass291.04
IUPAC Name2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine
SMILESO=[N+]([O-])c1cccc(Nc2nc(Cl)nc3[nH+]c[nH]c23)c1
InChIInChI=1S/C11H7ClN6O2/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-2-1-3-7(4-6)18(19)20/h1-5H,(H2,13,14,15,16,17)/p+1
InChIKeyCHOHUTWWDHJALH-UHFFFAOYSA-O
XLogP2.08
TPSA110.88 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500291.68
LogP ≤ 52.08
H-Bond Donors ≤ 52
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

2-chloro-N-(3-nitrophenyl)-7H-purin-6-amine;2,6-dichloro-7H-purine
CID 159255333
2,6-dichloro-5-fluoro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 90244579
2-chloro-N-(3-nitrophenyl)pyrimidin-4-amine
CID 46844785
4-N-(3-chlorophenyl)-5-nitro-6-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 22532492
N-(3-bromophenyl)-2-chloro-8-nitro-[1]benzofuro[3,2-d]pyrimidin-4-amine
CID 71576083
6-chloro-2-N-ethyl-2-N-methyl-4-N-(3-nitrophenyl)-1,3,5-triazine-2,4-diamine
CID 53418706
N-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-2-amine
CID 15937972
5-bromo-1-methyl-3-(3-nitroanilino)pyrazin-2-one
CID 155646201
N-(3-nitrophenyl)-1H-imidazo[4,5-b]pyridin-5-amine
CID 90985313
5-nitro-4-N-(3-nitrophenyl)pyrimidine-4,6-diamine
CID 4140408
2-chloro-N-(2-phenylethyl)-7H-purin-9-ium-6-amine
CID 123728415
3-nitro-N-[4-(trifluoromethyl)phenyl]aniline
CID 142848101

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine?
The IUPAC name of 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine (CID 123756354) is 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine.
What is the SMILES notation for 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine?
The canonical SMILES for 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine is O=[N+]([O-])c1cccc(Nc2nc(Cl)nc3[nH+]c[nH]c23)c1.
What is the InChIKey of 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine?
The InChIKey is CHOHUTWWDHJALH-UHFFFAOYSA-O. The full InChI is InChI=1S/C11H7ClN6O2/c12-11-16-9-8(13-5-14-9)10(17-11)15-6-2-1-3-7(4-6)18(19)20/h1-5H,(H2,13,14,15,16,17)/p+1.
What are the key properties of 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine?
2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine has a molecular weight of 291.68 g/mol, XLogP of 2.08, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-(3-nitrophenyl)-7H-purin-9-ium-6-amine is sourced from PubChem (CID 123756354), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).