6-nitro-2,3-dihydro-1H-benzo[e]isoindole

C12H10N2O2 — CID 139894563

IUPAC6-nitro-2,3-dihydro-1H-benzo[e]isoindole
SMILESO=[N+]([O-])c1cccc2c3c(ccc12)CNC3
InChIInChI=1S/C12H10N2O2/c15-14(16)12-3-1-2-9-10(12)5-4-8-6-13-7-11(8)9/h1-5,13H,6-7H2
InChIKeyIDMNTLIOSAOCQO-UHFFFAOYSA-N
MW214.22 g/mol
LogP2.35
Rot. Bonds1

About 6-nitro-2,3-dihydro-1H-benzo[e]isoindole

6-nitro-2,3-dihydro-1H-benzo[e]isoindole (PubChem CID 139894563) has the molecular formula C12H10N2O2 and a molecular weight of 214.22 g/mol. Its IUPAC name is 6-nitro-2,3-dihydro-1H-benzo[e]isoindole.

Molecular Properties

Compound Name6-nitro-2,3-dihydro-1H-benzo[e]isoindole
PubChem CID139894563
Molecular FormulaC12H10N2O2
Molecular Weight214.22 g/mol
Exact Mass214.07
IUPAC Name6-nitro-2,3-dihydro-1H-benzo[e]isoindole
SMILESO=[N+]([O-])c1cccc2c3c(ccc12)CNC3
InChIInChI=1S/C12H10N2O2/c15-14(16)12-3-1-2-9-10(12)5-4-8-6-13-7-11(8)9/h1-5,13H,6-7H2
InChIKeyIDMNTLIOSAOCQO-UHFFFAOYSA-N
XLogP2.35
TPSA55.17 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500214.22
LogP ≤ 52.35
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'}

Analyze 6-nitro-2,3-dihydro-1H-benzo[e]isoindole with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

5-nitronaphthalene-1,2-diol
CID 139880098
5-nitro-1,2,3,4-tetrahydroquinazoline
CID 67696977
1,5,9-trinitrotriphenylene
CID 86227277
1-nitronaphthalene;hydrate
CID 174470741
1-nitro-5-[4-(5-nitronaphthalen-1-yl)buta-1,3-diynyl]naphthalene
CID 101207854
1-(5-nitronaphthalen-1-yl)pyrrolidine
CID 168514332
formonitrile;1-nitronaphthalene
CID 174387830
N-(2,3-dihydro-1H-isoindol-5-ylmethyl)-2-methyl-3-nitroaniline
CID 105357813
2-(7-nitro-1,2,3,4-tetrahydrochrysen-1-yl)pyrazine
CID 174557679
azanylidyneazanium;1-nitronaphthalene;chloride
CID 23454944
1,1'-biphenyl;1-nitronaphthalene
CID 174805071
5-nitro-1,2,3,4-tetrahydroisoquinoline-3-carboxylic acid
CID 10846656

Frequently Asked Questions

What is the IUPAC name of 6-nitro-2,3-dihydro-1H-benzo[e]isoindole?
The IUPAC name of 6-nitro-2,3-dihydro-1H-benzo[e]isoindole (CID 139894563) is 6-nitro-2,3-dihydro-1H-benzo[e]isoindole.
What is the SMILES notation for 6-nitro-2,3-dihydro-1H-benzo[e]isoindole?
The canonical SMILES for 6-nitro-2,3-dihydro-1H-benzo[e]isoindole is O=[N+]([O-])c1cccc2c3c(ccc12)CNC3.
What is the InChIKey of 6-nitro-2,3-dihydro-1H-benzo[e]isoindole?
The InChIKey is IDMNTLIOSAOCQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10N2O2/c15-14(16)12-3-1-2-9-10(12)5-4-8-6-13-7-11(8)9/h1-5,13H,6-7H2.
What are the key properties of 6-nitro-2,3-dihydro-1H-benzo[e]isoindole?
6-nitro-2,3-dihydro-1H-benzo[e]isoindole has a molecular weight of 214.22 g/mol, XLogP of 2.35, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitro-2,3-dihydro-1H-benzo[e]isoindole is sourced from PubChem (CID 139894563), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).