3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine

C12H16IN — CID 153067657

IUPAC3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine
SMILESNc1cc2c(cc1I)CCCCCC2
InChIInChI=1S/C12H16IN/c13-11-7-9-5-3-1-2-4-6-10(9)8-12(11)14/h7-8H,1-6,14H2
InChIKeyVKSAZWOGHFGVFC-UHFFFAOYSA-N
MW301.17 g/mol
LogP3.53
Rot. Bonds

About 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine

3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine (PubChem CID 153067657) has the molecular formula C12H16IN and a molecular weight of 301.17 g/mol. Its IUPAC name is 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine.

Molecular Properties

Compound Name3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine
PubChem CID153067657
Molecular FormulaC12H16IN
Molecular Weight301.17 g/mol
Exact Mass301.03
IUPAC Name3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine
SMILESNc1cc2c(cc1I)CCCCCC2
InChIInChI=1S/C12H16IN/c13-11-7-9-5-3-1-2-4-6-10(9)8-12(11)14/h7-8H,1-6,14H2
InChIKeyVKSAZWOGHFGVFC-UHFFFAOYSA-N
XLogP3.53
TPSA26.02 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500301.17
LogP ≤ 53.53
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine?
The IUPAC name of 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine (CID 153067657) is 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine.
What is the SMILES notation for 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine?
The canonical SMILES for 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine is Nc1cc2c(cc1I)CCCCCC2.
What is the InChIKey of 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine?
The InChIKey is VKSAZWOGHFGVFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16IN/c13-11-7-9-5-3-1-2-4-6-10(9)8-12(11)14/h7-8H,1-6,14H2.
What are the key properties of 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine?
3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine has a molecular weight of 301.17 g/mol, XLogP of 3.53, 0 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine is sourced from PubChem (CID 153067657), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).