1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene

C16H11I2NO2 — CID 15205272

IUPAC1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)C1(I)CCC2(I)c2ccccc21
InChIInChI=1S/C16H11I2NO2/c17-15-7-8-16(18,12-4-2-1-3-11(12)15)14-9-10(19(20)21)5-6-13(14)15/h1-6,9H,7-8H2
InChIKeyURYKUHMJIHTDPH-UHFFFAOYSA-N
MW503.08 g/mol
LogP5.06
Rot. Bonds1

About 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene

1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene (PubChem CID 15205272) has the molecular formula C16H11I2NO2 and a molecular weight of 503.08 g/mol. Its IUPAC name is 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene.

Molecular Properties

Compound Name1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene
PubChem CID15205272
Molecular FormulaC16H11I2NO2
Molecular Weight503.08 g/mol
Exact Mass502.89
IUPAC Name1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene
SMILESO=[N+]([O-])c1ccc2c(c1)C1(I)CCC2(I)c2ccccc21
InChIInChI=1S/C16H11I2NO2/c17-15-7-8-16(18,12-4-2-1-3-11(12)15)14-9-10(19(20)21)5-6-13(14)15/h1-6,9H,7-8H2
InChIKeyURYKUHMJIHTDPH-UHFFFAOYSA-N
XLogP5.06
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.08
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene 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

8-bromo-1-methyl-4-nitrotricyclo[6.2.2.02,7]dodeca-2(7),3,5-triene
CID 86182345
9,9,10-trimethyl-2-nitroacridine
CID 53253608
1-(2-amino-5-nitrophenyl)cyclohexane-1-carboxylic acid
CID 106702474
4,4-dimethyl-7-nitro-2,3-dihydro-1H-naphthalene
CID 13463290
3-nitrospiro[6,7,8,9-tetrahydrobenzo[7]annulene-5,1'-cyclopropane]
CID 59218410
(2S)-5-nitro-2,3-dihydro-1H-inden-2-amine;hydrochloride
CID 56972107
3-nitro-9,10-dihydrophenanthrene
CID 614448
7,7'-dinitro-2-N,2-N,2-N',2-N'-tetraphenyl-9,9'-spirobi[fluorene]-2,2'-diamine
CID 101481750
(3S)-3-benzyl-3-methyl-5-nitro-2H-1-benzofuran
CID 138978211
3,3-dimethyl-6-nitro-1,2-dihydroinden-1-amine
CID 19365901
6-nitrospiro[2,3-dihydro-1H-isoquinoline-4,1'-cyclopropane]
CID 155644504
2,2,4,4-tetramethyl-6-nitro-3H-chromene
CID 71376201

Frequently Asked Questions

What is the IUPAC name of 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene?
The IUPAC name of 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene (CID 15205272) is 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene.
What is the SMILES notation for 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene?
The canonical SMILES for 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene is O=[N+]([O-])c1ccc2c(c1)C1(I)CCC2(I)c2ccccc21.
What is the InChIKey of 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene?
The InChIKey is URYKUHMJIHTDPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H11I2NO2/c17-15-7-8-16(18,12-4-2-1-3-11(12)15)14-9-10(19(20)21)5-6-13(14)15/h1-6,9H,7-8H2.
What are the key properties of 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene?
1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene has a molecular weight of 503.08 g/mol, XLogP of 5.06, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1,8-diiodo-4-nitrotetracyclo[6.6.2.02,7.09,14]hexadeca-2(7),3,5,9,11,13-hexaene is sourced from PubChem (CID 15205272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).