2-(3-nitrophenyl)-1,3-dihydroisoindole

C14H12N2O2 — CID 698272

IUPAC2-(3-nitrophenyl)-1,3-dihydroisoindole
SMILESO=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C14H12N2O2/c17-16(18)14-7-3-6-13(8-14)15-9-11-4-1-2-5-12(11)10-15/h1-8H,9-10H2
InChIKeyKGTVGOAEWDYWLH-UHFFFAOYSA-N
MW240.26 g/mol
LogP3.12
Rot. Bonds2

About 2-(3-nitrophenyl)-1,3-dihydroisoindole

2-(3-nitrophenyl)-1,3-dihydroisoindole (PubChem CID 698272) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is 2-(3-nitrophenyl)-1,3-dihydroisoindole.

Molecular Properties

Compound Name2-(3-nitrophenyl)-1,3-dihydroisoindole
PubChem CID698272
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC Name2-(3-nitrophenyl)-1,3-dihydroisoindole
SMILESO=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1
InChIInChI=1S/C14H12N2O2/c17-16(18)14-7-3-6-13(8-14)15-9-11-4-1-2-5-12(11)10-15/h1-8H,9-10H2
InChIKeyKGTVGOAEWDYWLH-UHFFFAOYSA-N
XLogP3.12
TPSA46.38 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 53.12
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

2-(3-nitrophenyl)-3,4-dihydro-1H-isoquinoline
CID 14980700
1-(3-nitrophenyl)azetidine
CID 58663764
1-(3-nitrophenyl)pyrrolidine
CID 698267
1-methyl-4-(3-nitrophenyl)piperazine;dihydrochloride
CID 77068306
1-(3-nitrophenyl)piperazine
CID 2760216
1-(3-nitrophenyl)piperazine;hydrochloride
CID 2760215
2-(3-nitrophenyl)-1H-phthalazine
CID 151576246
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
CID 78945481
3,5-dimethyl-1-(3-nitrophenyl)piperazine
CID 55091283
2-(4-nitro-2-pyridinyl)-3,4-dihydro-1H-isoquinoline
CID 82120293
N,N-dimethyl-1-(3-nitrophenyl)piperidin-4-amine
CID 59597620
1-(3-nitrophenyl)pyrrolidin-3-ol
CID 62917312

Frequently Asked Questions

What is the IUPAC name of 2-(3-nitrophenyl)-1,3-dihydroisoindole?
The IUPAC name of 2-(3-nitrophenyl)-1,3-dihydroisoindole (CID 698272) is 2-(3-nitrophenyl)-1,3-dihydroisoindole.
What is the SMILES notation for 2-(3-nitrophenyl)-1,3-dihydroisoindole?
The canonical SMILES for 2-(3-nitrophenyl)-1,3-dihydroisoindole is O=[N+]([O-])c1cccc(N2Cc3ccccc3C2)c1.
What is the InChIKey of 2-(3-nitrophenyl)-1,3-dihydroisoindole?
The InChIKey is KGTVGOAEWDYWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c17-16(18)14-7-3-6-13(8-14)15-9-11-4-1-2-5-12(11)10-15/h1-8H,9-10H2.
What are the key properties of 2-(3-nitrophenyl)-1,3-dihydroisoindole?
2-(3-nitrophenyl)-1,3-dihydroisoindole has a molecular weight of 240.26 g/mol, XLogP of 3.12, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitrophenyl)-1,3-dihydroisoindole is sourced from PubChem (CID 698272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).