N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine

C9H8IN5 — CID 152956826

IUPACN-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
SMILESCN(I)c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C9H8IN5/c1-14(10)8-5-12-7-4-13-9-6(15(7)8)2-3-11-9/h2-5,11H,1H3
InChIKeyUPUGBVOPHAFOQM-UHFFFAOYSA-N
MW313.10 g/mol
LogP2.00
Rot. Bonds1

About N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine

N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine (PubChem CID 152956826) has the molecular formula C9H8IN5 and a molecular weight of 313.10 g/mol. Its IUPAC name is N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine.

Molecular Properties

Compound NameN-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
PubChem CID152956826
Molecular FormulaC9H8IN5
Molecular Weight313.10 g/mol
Exact Mass312.98
IUPAC NameN-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine
SMILESCN(I)c1cnc2cnc3[nH]ccc3n12
InChIInChI=1S/C9H8IN5/c1-14(10)8-5-12-7-4-13-9-6(15(7)8)2-3-11-9/h2-5,11H,1H3
InChIKeyUPUGBVOPHAFOQM-UHFFFAOYSA-N
XLogP2.00
TPSA49.22 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.10
LogP ≤ 52.00
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

Analyze N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine with MolForge

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

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The IUPAC name of N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine (CID 152956826) is N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine.
What is the SMILES notation for N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The canonical SMILES for N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine is CN(I)c1cnc2cnc3[nH]ccc3n12.
What is the InChIKey of N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
The InChIKey is UPUGBVOPHAFOQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8IN5/c1-14(10)8-5-12-7-4-13-9-6(15(7)8)2-3-11-9/h2-5,11H,1H3.
What are the key properties of N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine?
N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine has a molecular weight of 313.10 g/mol, XLogP of 2.00, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-N-methyl-1,5,7,10-tetrazatricyclo[7.3.0.02,6]dodeca-2(6),3,7,9,11-pentaen-12-amine is sourced from PubChem (CID 152956826), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).