5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole

C14H12N2O2 — CID 135218133

IUPAC5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
SMILESO=[N+]([O-])c1cccc(-c2ccc3c(c2)CNC3)c1
InChIInChI=1S/C14H12N2O2/c17-16(18)14-3-1-2-10(7-14)11-4-5-12-8-15-9-13(12)6-11/h1-7,15H,8-9H2
InChIKeyHSHNHKJLBVBOBN-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.87
Rot. Bonds2

About 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole

5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole (PubChem CID 135218133) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole.

Molecular Properties

Compound Name5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
PubChem CID135218133
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole
SMILESO=[N+]([O-])c1cccc(-c2ccc3c(c2)CNC3)c1
InChIInChI=1S/C14H12N2O2/c17-16(18)14-3-1-2-10(7-14)11-4-5-12-8-15-9-13(12)6-11/h1-7,15H,8-9H2
InChIKeyHSHNHKJLBVBOBN-UHFFFAOYSA-N
XLogP2.87
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.87
H-Bond Donors ≤ 51
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

5-phenyl-2,3-dihydro-1H-isoindole
CID 19691969
N-(3-nitrophenyl)-2,3-dihydro-1H-isoindole-5-carboxamide
CID 103997874
1-(3-nitrophenyl)-3-phenylbenzene
CID 12623202
1,1'-biphenyl;1,3-dinitrobenzene
CID 174540087
1-(4-tert-butylphenyl)-3-nitrobenzene
CID 67097835
7-nitro-2,3,4,5-tetrahydro-1H-2-benzazepine
CID 91017574
5-(3-nitrophenyl)-1,3-benzodioxole
CID 71197366
2-(3-nitrophenyl)-3,5,6,7-tetrahydropyrrolo[3,4-d]pyrimidin-4-one
CID 136941302
1-nitro-3-[4-(trifluoromethyl)phenyl]benzene
CID 54368698
(10bR)-10b-methyl-8-(3-nitrophenyl)-4,4a,5,6-tetrahydrobenzo[f]quinolin-3-one
CID 86749764
formic acid;1-nitro-3-phenylbenzene
CID 158057338
2-(3-nitrophenyl)-4,5-dihydro-1H-imidazol-3-ium chloride
CID 44669927

Frequently Asked Questions

What is the IUPAC name of 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole?
The IUPAC name of 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole (CID 135218133) is 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole.
What is the SMILES notation for 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole?
The canonical SMILES for 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole is O=[N+]([O-])c1cccc(-c2ccc3c(c2)CNC3)c1.
What is the InChIKey of 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole?
The InChIKey is HSHNHKJLBVBOBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-16(18)14-3-1-2-10(7-14)11-4-5-12-8-15-9-13(12)6-11/h1-7,15H,8-9H2.
What are the key properties of 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole?
5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole has a molecular weight of 240.26 g/mol, XLogP of 2.87, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(3-nitrophenyl)-2,3-dihydro-1H-isoindole is sourced from PubChem (CID 135218133), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).