2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile

C15H11N3O2 — CID 78945481

IUPAC2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1Cc2ccccc2C1
InChIInChI=1S/C15H11N3O2/c16-8-13-7-14(18(19)20)5-6-15(13)17-9-11-3-1-2-4-12(11)10-17/h1-7H,9-10H2
InChIKeyRZYCIOHHCFWCNU-UHFFFAOYSA-N
MW265.27 g/mol
LogP2.99
Rot. Bonds2

About 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile

2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile (PubChem CID 78945481) has the molecular formula C15H11N3O2 and a molecular weight of 265.27 g/mol. Its IUPAC name is 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
PubChem CID78945481
Molecular FormulaC15H11N3O2
Molecular Weight265.27 g/mol
Exact Mass265.09
IUPAC Name2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile
SMILESN#Cc1cc([N+](=O)[O-])ccc1N1Cc2ccccc2C1
InChIInChI=1S/C15H11N3O2/c16-8-13-7-14(18(19)20)5-6-15(13)17-9-11-3-1-2-4-12(11)10-17/h1-7H,9-10H2
InChIKeyRZYCIOHHCFWCNU-UHFFFAOYSA-N
XLogP2.99
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.27
LogP ≤ 52.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-(4-methyl-1,4-diazepan-1-yl)-5-nitrobenzonitrile
CID 9311454
2-(4-hydroxypiperidin-1-yl)-5-nitrobenzonitrile
CID 17221373
1-[2-(2-cyano-4-nitrophenyl)-3,4-dihydro-1H-isoquinolin-5-yl]-3-phenylurea
CID 133295955
2-(4-methyl-3,6-dihydro-2H-pyridin-1-yl)-5-nitrobenzonitrile
CID 115766601
2-[4-(benzenesulfonyl)piperazin-1-yl]-5-nitrobenzonitrile
CID 4314377
2-(3-nitrophenyl)-1,3-dihydroisoindole
CID 698272
2-cyano-4-nitrophenolate
CID 15373227
2-(4-formylpiperidin-1-yl)-5-nitrobenzonitrile
CID 62662736
2-(2,3,3a,4,6,6a-hexahydro-1H-pyrrolo[3,4-c]pyrrol-5-yl)-5-nitrobenzonitrile
CID 60915733
2-[(3S)-3-aminopyrrolidin-1-yl]-5-nitrobenzonitrile
CID 67060532
2-(4-cyclopropylpiperazin-1-yl)-5-nitrobenzonitrile
CID 47453669
5-nitro-2-[4-(pyrrolidine-1-carbonyl)piperazin-1-yl]benzonitrile
CID 18280249

Frequently Asked Questions

What is the IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile?
The IUPAC name of 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile (CID 78945481) is 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile.
What is the SMILES notation for 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile?
The canonical SMILES for 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile is N#Cc1cc([N+](=O)[O-])ccc1N1Cc2ccccc2C1.
What is the InChIKey of 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile?
The InChIKey is RZYCIOHHCFWCNU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O2/c16-8-13-7-14(18(19)20)5-6-15(13)17-9-11-3-1-2-4-12(11)10-17/h1-7H,9-10H2.
What are the key properties of 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile?
2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile has a molecular weight of 265.27 g/mol, XLogP of 2.99, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(1,3-dihydroisoindol-2-yl)-5-nitrobenzonitrile is sourced from PubChem (CID 78945481), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).