7-iodo-3,4-dihydro-1H-isochromen-6-amine

C9H10INO — CID 53420061

IUPAC7-iodo-3,4-dihydro-1H-isochromen-6-amine
SMILESNc1cc2c(cc1I)COCC2
InChIInChI=1S/C9H10INO/c10-8-3-7-5-12-2-1-6(7)4-9(8)11/h3-4H,1-2,5,11H2
InChIKeyFVKCTVQLPZRGIJ-UHFFFAOYSA-N
MW275.09 g/mol
LogP1.95
Rot. Bonds

About 7-iodo-3,4-dihydro-1H-isochromen-6-amine

7-iodo-3,4-dihydro-1H-isochromen-6-amine (PubChem CID 53420061) has the molecular formula C9H10INO and a molecular weight of 275.09 g/mol. Its IUPAC name is 7-iodo-3,4-dihydro-1H-isochromen-6-amine.

Molecular Properties

Compound Name7-iodo-3,4-dihydro-1H-isochromen-6-amine
PubChem CID53420061
Molecular FormulaC9H10INO
Molecular Weight275.09 g/mol
Exact Mass274.98
IUPAC Name7-iodo-3,4-dihydro-1H-isochromen-6-amine
SMILESNc1cc2c(cc1I)COCC2
InChIInChI=1S/C9H10INO/c10-8-3-7-5-12-2-1-6(7)4-9(8)11/h3-4H,1-2,5,11H2
InChIKeyFVKCTVQLPZRGIJ-UHFFFAOYSA-N
XLogP1.95
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.09
LogP ≤ 51.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

3-iodo-5,6,7,8,9,10-hexahydrobenzo[8]annulen-2-amine
CID 153067657
3,4-dihydro-1H-isochromen-6-amine;hydrochloride
CID 122164228
7,8-dihydro-5H-pyrano[4,3-c]pyridazin-3-amine
CID 62784228
7-bromo-3,4-dihydro-1H-isochromene
CID 10560525
5-chloro-6-iodo-1,3-dihydro-2-benzofuran
CID 166545060
2-methoxy-6,8-dihydro-5H-pyrano[3,4-b]pyridin-3-amine
CID 105438665
ethane;6-methyl-3,4-dihydro-1H-isochromene
CID 143262854
1-(3,4-dihydro-1H-isochromen-7-yl)ethanamine
CID 82599521
2-(3,4-dihydro-1H-isochromen-6-yl)propan-2-amine
CID 82604168
6-chloro-3,4-dihydro-1H-pyrano[3,4-c]pyridine
CID 83827162
1-(3,4-dihydro-1H-isochromen-6-yl)cyclobutan-1-amine
CID 82608600
3,4-dihydro-1H-isochromene;ethane;methanamine
CID 142279347

Frequently Asked Questions

What is the IUPAC name of 7-iodo-3,4-dihydro-1H-isochromen-6-amine?
The IUPAC name of 7-iodo-3,4-dihydro-1H-isochromen-6-amine (CID 53420061) is 7-iodo-3,4-dihydro-1H-isochromen-6-amine.
What is the SMILES notation for 7-iodo-3,4-dihydro-1H-isochromen-6-amine?
The canonical SMILES for 7-iodo-3,4-dihydro-1H-isochromen-6-amine is Nc1cc2c(cc1I)COCC2.
What is the InChIKey of 7-iodo-3,4-dihydro-1H-isochromen-6-amine?
The InChIKey is FVKCTVQLPZRGIJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO/c10-8-3-7-5-12-2-1-6(7)4-9(8)11/h3-4H,1-2,5,11H2.
What are the key properties of 7-iodo-3,4-dihydro-1H-isochromen-6-amine?
7-iodo-3,4-dihydro-1H-isochromen-6-amine has a molecular weight of 275.09 g/mol, XLogP of 1.95, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 7-iodo-3,4-dihydro-1H-isochromen-6-amine is sourced from PubChem (CID 53420061), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).