1-(6-chloropurin-9-yl)propan-2-one

C8H7ClN4O — CID 54267025

IUPAC1-(6-chloropurin-9-yl)propan-2-one
SMILESCC(=O)Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C8H7ClN4O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-4H,2H2,1H3
InChIKeyRHMIAVSYEKETCC-UHFFFAOYSA-N
MW210.62 g/mol
LogP1.07
Rot. Bonds2

About 1-(6-chloropurin-9-yl)propan-2-one

1-(6-chloropurin-9-yl)propan-2-one (PubChem CID 54267025) has the molecular formula C8H7ClN4O and a molecular weight of 210.62 g/mol. Its IUPAC name is 1-(6-chloropurin-9-yl)propan-2-one.

Molecular Properties

Compound Name1-(6-chloropurin-9-yl)propan-2-one
PubChem CID54267025
Molecular FormulaC8H7ClN4O
Molecular Weight210.62 g/mol
Exact Mass210.03
IUPAC Name1-(6-chloropurin-9-yl)propan-2-one
SMILESCC(=O)Cn1cnc2c(Cl)ncnc21
InChIInChI=1S/C8H7ClN4O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-4H,2H2,1H3
InChIKeyRHMIAVSYEKETCC-UHFFFAOYSA-N
XLogP1.07
TPSA60.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.62
LogP ≤ 51.07
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

2,6-dichloro-7-methyl-7H-purine
CID 75281
6-chloro-9-methyl-9H-purine
CID 94844
7H-Purine, 6-chloro-7-methyl-
CID 95057
6-Chloro-9-ethylpurine
CID 226068
2-Amino-6-chloro-9H-purine-9-acetic acid
CID 4192833
6-chloro-9-(prop-2-yn-1-yl)-9H-purine
CID 257853
6-Chloro-2-iodo-9-isopropyl-9H-purine
CID 6538904
6-chloro-9-(prop-2-ynyl)-9H-purin-2-amine
CID 15473782
2-((2,6-Dichloro-9H-purin-9-yl)methoxy)ethyl acetate
CID 387666
Ethyl 2,6-dichloro-9H-purine-9-acetate
CID 58102459
Ethyl 2-(2,6-dichloropurin-7-yl)acetate
CID 86302595
9-((2-Acetoxyethoxy)methyl)-6-chloropurine
CID 512655

Frequently Asked Questions

What is the IUPAC name of 1-(6-chloropurin-9-yl)propan-2-one?
The IUPAC name of 1-(6-chloropurin-9-yl)propan-2-one (CID 54267025) is 1-(6-chloropurin-9-yl)propan-2-one.
What is the SMILES notation for 1-(6-chloropurin-9-yl)propan-2-one?
The canonical SMILES for 1-(6-chloropurin-9-yl)propan-2-one is CC(=O)Cn1cnc2c(Cl)ncnc21.
What is the InChIKey of 1-(6-chloropurin-9-yl)propan-2-one?
The InChIKey is RHMIAVSYEKETCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN4O/c1-5(14)2-13-4-12-6-7(9)10-3-11-8(6)13/h3-4H,2H2,1H3.
What are the key properties of 1-(6-chloropurin-9-yl)propan-2-one?
1-(6-chloropurin-9-yl)propan-2-one has a molecular weight of 210.62 g/mol, XLogP of 1.07, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-chloropurin-9-yl)propan-2-one is sourced from PubChem (CID 54267025), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).