N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine

C7H9I2N — CID 163943367

IUPACN-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine
SMILESCC1C=CC(NI)=CI=C1
InChIInChI=1S/C7H9I2N/c1-6-2-3-7(10-8)5-9-4-6/h2-6,10H,1H3
InChIKeyRSYYIZPWJJRCRW-UHFFFAOYSA-N
MW360.96 g/mol
LogP2.75
Rot. Bonds1

About N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine

N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine (PubChem CID 163943367) has the molecular formula C7H9I2N and a molecular weight of 360.96 g/mol. Its IUPAC name is N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine.

Molecular Properties

Compound NameN-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine
PubChem CID163943367
Molecular FormulaC7H9I2N
Molecular Weight360.96 g/mol
Exact Mass360.88
IUPAC NameN-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine
SMILESCC1C=CC(NI)=CI=C1
InChIInChI=1S/C7H9I2N/c1-6-2-3-7(10-8)5-9-4-6/h2-6,10H,1H3
InChIKeyRSYYIZPWJJRCRW-UHFFFAOYSA-N
XLogP2.75
TPSA12.03 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.96
LogP ≤ 52.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

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ethene;5-methyl-2-propan-2-ylcyclopenta-1,3-diene
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N-(4-methylcyclohexa-1,5-dien-1-yl)hydroxylamine
CID 145306811
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2,6-dimethyl-2,6-dihydroanthracene
CID 58792602
6-methyl-1,2,3,6-tetrahydrocyclohepta[c]pyrrole
CID 142981281
N,5-dimethyl-N-propan-2-ylcyclohepta-1,3,6-triene-1-carboxamide
CID 172601754
(7R)-7-methyl-3-[(4-methylphenyl)disulfanyl]cyclohepta-1,3,5-triene
CID 130413529
1,2-dibromo-5-methylcyclohexa-1,3-diene
CID 163708440
5,9,13-trimethyl-9-azatricyclo[8.5.0.02,8]pentadeca-1(10),2(8),3,6,11,14-hexaene
CID 143010057

Frequently Asked Questions

What is the IUPAC name of N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine?
The IUPAC name of N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine (CID 163943367) is N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine.
What is the SMILES notation for N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine?
The canonical SMILES for N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine is CC1C=CC(NI)=CI=C1.
What is the InChIKey of N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine?
The InChIKey is RSYYIZPWJJRCRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9I2N/c1-6-2-3-7(10-8)5-9-4-6/h2-6,10H,1H3.
What are the key properties of N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine?
N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine has a molecular weight of 360.96 g/mol, XLogP of 2.75, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-iodo-6-methyl-1λ3-iodacyclohepta-2,4,7-trien-3-amine is sourced from PubChem (CID 163943367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).