12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene

C13H9Cl2NO2 — CID 70892337

IUPAC12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene
SMILESO=[N+]([O-])c1cccc2c1C1C=CC2C(=C(Cl)Cl)C1
InChIInChI=1S/C13H9Cl2NO2/c14-13(15)10-6-7-4-5-8(10)9-2-1-3-11(12(7)9)16(17)18/h1-5,7-8H,6H2
InChIKeyWLNJYYXOLYQDHB-UHFFFAOYSA-N
MW282.13 g/mol
LogP4.42
Rot. Bonds1

About 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene

12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene (PubChem CID 70892337) has the molecular formula C13H9Cl2NO2 and a molecular weight of 282.13 g/mol. Its IUPAC name is 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene.

Molecular Properties

Compound Name12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene
PubChem CID70892337
Molecular FormulaC13H9Cl2NO2
Molecular Weight282.13 g/mol
Exact Mass281.00
IUPAC Name12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene
SMILESO=[N+]([O-])c1cccc2c1C1C=CC2C(=C(Cl)Cl)C1
InChIInChI=1S/C13H9Cl2NO2/c14-13(15)10-6-7-4-5-8(10)9-2-1-3-11(12(7)9)16(17)18/h1-5,7-8H,6H2
InChIKeyWLNJYYXOLYQDHB-UHFFFAOYSA-N
XLogP4.42
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.13
LogP ≤ 54.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene 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

(1R,8R)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 98154020
2-cyclopropyl-1,3-dinitrobenzene
CID 5122445
11-(difluoromethylidene)-3-nitrotricyclo[6.2.1.02,7]undeca-2(7),3,5-triene
CID 16679384
3-nitro-10-propan-2-yltricyclo[6.2.1.02,7]undeca-2(7),3,5,9-tetraene
CID 66686342
2,2-dimethyl-3-(2-nitrophenyl)cyclobutan-1-amine
CID 81414944
3,11,18-trinitropentacyclo[6.6.6.02,7.09,14.015,20]icosa-2(7),3,5,9(14),10,12,15(20),16,18-nonaene
CID 23660787
(4S)-5-nitro-3,4-dihydro-2H-thiochromen-4-amine
CID 130642913
8-nitro-3,4-dihydro-2H-thiochromen-4-ol
CID 130137675
diethyl (1R,8R,9S,10R)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 124914858
diethyl (1R,8R,9S,10S)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,11-tetraene-9,10-dicarboxylate
CID 99950904
(3R)-7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 130686465
7-nitro-2,3-dihydro-1-benzofuran-3-amine
CID 55294579

Frequently Asked Questions

What is the IUPAC name of 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene?
The IUPAC name of 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene (CID 70892337) is 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene.
What is the SMILES notation for 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene?
The canonical SMILES for 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene is O=[N+]([O-])c1cccc2c1C1C=CC2C(=C(Cl)Cl)C1.
What is the InChIKey of 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene?
The InChIKey is WLNJYYXOLYQDHB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9Cl2NO2/c14-13(15)10-6-7-4-5-8(10)9-2-1-3-11(12(7)9)16(17)18/h1-5,7-8H,6H2.
What are the key properties of 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene?
12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene has a molecular weight of 282.13 g/mol, XLogP of 4.42, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 12-(dichloromethylidene)-3-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5,9-tetraene is sourced from PubChem (CID 70892337), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).