2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole

C14H12Cl2N2O2 — CID 23036551

IUPAC2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2cc3c(c2)CCCC3)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c15-12-5-11(18(19)20)6-13(16)14(12)17-7-9-3-1-2-4-10(9)8-17/h5-8H,1-4H2
InChIKeyGOGREFUITQODCV-UHFFFAOYSA-N
MW311.17 g/mol
LogP4.57
Rot. Bonds2

About 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole

2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole (PubChem CID 23036551) has the molecular formula C14H12Cl2N2O2 and a molecular weight of 311.17 g/mol. Its IUPAC name is 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole.

Molecular Properties

Compound Name2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole
PubChem CID23036551
Molecular FormulaC14H12Cl2N2O2
Molecular Weight311.17 g/mol
Exact Mass310.03
IUPAC Name2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole
SMILESO=[N+]([O-])c1cc(Cl)c(-n2cc3c(c2)CCCC3)c(Cl)c1
InChIInChI=1S/C14H12Cl2N2O2/c15-12-5-11(18(19)20)6-13(16)14(12)17-7-9-3-1-2-4-10(9)8-17/h5-8H,1-4H2
InChIKeyGOGREFUITQODCV-UHFFFAOYSA-N
XLogP4.57
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500311.17
LogP ≤ 54.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(2R,6S)-1-(2-bromo-6-chloro-4-nitrophenyl)-2,6-dimethylpiperidine
CID 100804935
4-(chloromethyl)-1-(2,6-dichloro-4-nitrophenyl)triazole
CID 55067144
2-(azepan-1-yl)-3-chloro-5-nitrobenzoic acid
CID 107189758
3-chloro-2-nitro-6,7,8,9,10,11-hexahydro-5H-benzo[9]annulene
CID 142365880
1-(2-chloro-6-methoxy-4-nitrophenyl)piperidine
CID 50879928
sodium 2,6-dichloro-4-nitrophenolate
CID 12589660
1-(2,6-dichloro-4-nitrophenyl)piperidine-2-carbaldehyde
CID 106892004
(3R)-1-(2,6-dichloro-4-nitrophenyl)pyrrolidin-3-ol
CID 103952620
N-(2,6-dichloro-4-nitrophenyl)piperidin-1-amine
CID 106891652
2,6-dichloro-4-nitroaniline;molecular chlorine
CID 20849384
1-(2,6-dichloro-4-nitrophenyl)piperidine-3-carboxylic acid
CID 106891078
[1-(2,6-dichloro-4-nitrophenyl)piperidin-4-yl]methanol
CID 103952600

Frequently Asked Questions

What is the IUPAC name of 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole?
The IUPAC name of 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole (CID 23036551) is 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole.
What is the SMILES notation for 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole?
The canonical SMILES for 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole is O=[N+]([O-])c1cc(Cl)c(-n2cc3c(c2)CCCC3)c(Cl)c1.
What is the InChIKey of 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole?
The InChIKey is GOGREFUITQODCV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12Cl2N2O2/c15-12-5-11(18(19)20)6-13(16)14(12)17-7-9-3-1-2-4-10(9)8-17/h5-8H,1-4H2.
What are the key properties of 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole?
2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole has a molecular weight of 311.17 g/mol, XLogP of 4.57, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,6-dichloro-4-nitrophenyl)-4,5,6,7-tetrahydroisoindole is sourced from PubChem (CID 23036551), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).