2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one

C14H14ClN5O — CID 168776555

IUPAC2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one
SMILES[C-]#[N+]C12CCC(n3c(=O)[nH]c4cnc(Cl)nc43)(CC1)CC2
InChIInChI=1S/C14H14ClN5O/c1-16-13-2-5-14(6-3-13,7-4-13)20-10-9(18-12(20)21)8-17-11(15)19-10/h8H,2-7H2,(H,18,21)
InChIKeyRCUUTVMBCSXKHU-UHFFFAOYSA-N
MW303.75 g/mol
LogP2.49
Rot. Bonds1

About 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one

2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one (PubChem CID 168776555) has the molecular formula C14H14ClN5O and a molecular weight of 303.75 g/mol. Its IUPAC name is 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one.

Molecular Properties

Compound Name2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one
PubChem CID168776555
Molecular FormulaC14H14ClN5O
Molecular Weight303.75 g/mol
Exact Mass303.09
IUPAC Name2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one
SMILES[C-]#[N+]C12CCC(n3c(=O)[nH]c4cnc(Cl)nc43)(CC1)CC2
InChIInChI=1S/C14H14ClN5O/c1-16-13-2-5-14(6-3-13,7-4-13)20-10-9(18-12(20)21)8-17-11(15)19-10/h8H,2-7H2,(H,18,21)
InChIKeyRCUUTVMBCSXKHU-UHFFFAOYSA-N
XLogP2.49
TPSA67.93 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.75
LogP ≤ 52.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

2-chloro-9-(2-hydroxyspiro[3.3]heptan-6-yl)-7H-purin-8-one
CID 156776379
1-(2-chloro-8-sulfanylidene-7H-purin-9-yl)cyclohexane-1-carbonitrile
CID 167163731
2-chloro-9-[1-(5-fluoropyrimidin-2-yl)ethyl]-7H-purin-8-one
CID 90218330
9-[4-[tert-butyl(diphenyl)silyl]oxycyclohexyl]-2-chloro-7H-purin-8-one
CID 90218285
2-chloro-7-methyl-9H-purin-8-one
CID 88548661
2-chloro-7-methyl-9-(1-methyl-4-oxocyclohexyl)purin-8-one
CID 146275494
tert-butyl 4-chloro-10-oxospiro[1,3,5,11-tetrazatricyclo[7.4.0.02,7]trideca-2,4,6,8-tetraene-13,1'-cyclohexane]-11-carboxylate
CID 90445595
1-[8-oxo-2-[(2-oxo-1H-pyridin-3-yl)amino]-7H-purin-9-yl]cyclohexane-1-carbonitrile
CID 123299577
8'-but-3-en-2-yl-2'-chloro-5'-ethenylspiro[cyclobutane-1,7'-pteridine]-6'-one
CID 161011840
2-chloro-9-[[4-[5-ethyl-3-(trifluoromethyl)pyrazol-1-yl]phenyl]methyl]-7H-purin-8-one
CID 170641586
8-chloro-3-[1-(2-chloro-8-oxo-7H-purin-9-yl)ethyl]-2-phenylisoquinolin-1-one
CID 123677235
10-chloro-3-thia-4,7,9,11-tetrazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),4,8,10-pentaene
CID 170973109

Frequently Asked Questions

What is the IUPAC name of 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one?
The IUPAC name of 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one (CID 168776555) is 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one.
What is the SMILES notation for 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one?
The canonical SMILES for 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one is [C-]#[N+]C12CCC(n3c(=O)[nH]c4cnc(Cl)nc43)(CC1)CC2.
What is the InChIKey of 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one?
The InChIKey is RCUUTVMBCSXKHU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14ClN5O/c1-16-13-2-5-14(6-3-13,7-4-13)20-10-9(18-12(20)21)8-17-11(15)19-10/h8H,2-7H2,(H,18,21).
What are the key properties of 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one?
2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one has a molecular weight of 303.75 g/mol, XLogP of 2.49, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-9-(4-isocyano-1-bicyclo[2.2.2]octanyl)-7H-purin-8-one is sourced from PubChem (CID 168776555), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).