2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole

C12H9ClN4O2 — CID 62230339

IUPAC2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
SMILESO=[N+]([O-])c1c(Cl)ncnc1N1Cc2ccccc2C1
InChIInChI=1S/C12H9ClN4O2/c13-11-10(17(18)19)12(15-7-14-11)16-5-8-3-1-2-4-9(8)6-16/h1-4,7H,5-6H2
InChIKeyUVRUSXQJGUYEAJ-UHFFFAOYSA-N
MW276.68 g/mol
LogP2.56
Rot. Bonds2

About 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole

2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole (PubChem CID 62230339) has the molecular formula C12H9ClN4O2 and a molecular weight of 276.68 g/mol. Its IUPAC name is 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
PubChem CID62230339
Molecular FormulaC12H9ClN4O2
Molecular Weight276.68 g/mol
Exact Mass276.04
IUPAC Name2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole
SMILESO=[N+]([O-])c1c(Cl)ncnc1N1Cc2ccccc2C1
InChIInChI=1S/C12H9ClN4O2/c13-11-10(17(18)19)12(15-7-14-11)16-5-8-3-1-2-4-9(8)6-16/h1-4,7H,5-6H2
InChIKeyUVRUSXQJGUYEAJ-UHFFFAOYSA-N
XLogP2.56
TPSA72.16 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.68
LogP ≤ 52.56
H-Bond Donors ≤ 50
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

4-chloro-5-nitro-6-(4-pyridin-2-ylpiperazin-1-yl)pyrimidine
CID 23477405
4-(6-chloro-5-nitropyrimidin-4-yl)-2,2,6,6-tetramethylmorpholine
CID 102745056
2-[6-(4-chlorophenyl)sulfanyl-5-nitropyrimidin-4-yl]-3,4-dihydro-1H-isoquinoline
CID 23488527
4-chloro-6-(4,4-diethylpiperidin-1-yl)-5-nitropyrimidine
CID 63161766
2-(6-chloro-5-nitropyrimidin-4-yl)-3,4,4a,5,6,7,8,8a-octahydro-1H-isoquinoline
CID 62101518
4-[4-(6-chloro-5-nitropyrimidin-4-yl)piperazin-1-yl]-2-methyl-6-phenylpyrimidine
CID 108775294
2-[6-(3,4-dihydro-1H-isoquinolin-2-yl)-5-nitropyrimidin-4-yl]-1,1-dimethylhydrazine
CID 22528085
5-nitro-4,6-bis(4-phenylpiperazin-1-yl)pyrimidine
CID 23490429
[1-(6-chloro-5-nitropyrimidin-4-yl)pyrrolidin-3-yl]methanol
CID 112627029
1-[1-(6-chloro-5-nitropyrimidin-4-yl)piperidin-4-yl]ethanol
CID 106836974
4-chloro-6-(2-methylpyrrolidin-1-yl)-5-nitropyrimidine
CID 62102665
4-chloro-6-[4-(methoxymethyl)piperidin-1-yl]-5-nitropyrimidine
CID 63978838

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole?
The IUPAC name of 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole (CID 62230339) is 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole is O=[N+]([O-])c1c(Cl)ncnc1N1Cc2ccccc2C1.
What is the InChIKey of 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole?
The InChIKey is UVRUSXQJGUYEAJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9ClN4O2/c13-11-10(17(18)19)12(15-7-14-11)16-5-8-3-1-2-4-9(8)6-16/h1-4,7H,5-6H2.
What are the key properties of 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole?
2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole has a molecular weight of 276.68 g/mol, XLogP of 2.56, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(6-chloro-5-nitropyrimidin-4-yl)-1,3-dihydroisoindole is sourced from PubChem (CID 62230339), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).