(5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine

C10H12BrNO — CID 130978437

IUPAC(5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine
SMILESNCC1OCCc2c(Br)cccc21
InChIInChI=1S/C10H12BrNO/c11-9-3-1-2-8-7(9)4-5-13-10(8)6-12/h1-3,10H,4-6,12H2
InChIKeyGQNWRTDLCKPTGY-UHFFFAOYSA-N
MW242.12 g/mol
LogP2.02
Rot. Bonds1

About (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine

(5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine (PubChem CID 130978437) has the molecular formula C10H12BrNO and a molecular weight of 242.12 g/mol. Its IUPAC name is (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine.

Molecular Properties

Compound Name(5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine
PubChem CID130978437
Molecular FormulaC10H12BrNO
Molecular Weight242.12 g/mol
Exact Mass241.01
IUPAC Name(5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine
SMILESNCC1OCCc2c(Br)cccc21
InChIInChI=1S/C10H12BrNO/c11-9-3-1-2-8-7(9)4-5-13-10(8)6-12/h1-3,10H,4-6,12H2
InChIKeyGQNWRTDLCKPTGY-UHFFFAOYSA-N
XLogP2.02
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.12
LogP ≤ 52.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine?
The IUPAC name of (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine (CID 130978437) is (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine.
What is the SMILES notation for (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine?
The canonical SMILES for (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine is NCC1OCCc2c(Br)cccc21.
What is the InChIKey of (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine?
The InChIKey is GQNWRTDLCKPTGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO/c11-9-3-1-2-8-7(9)4-5-13-10(8)6-12/h1-3,10H,4-6,12H2.
What are the key properties of (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine?
(5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine has a molecular weight of 242.12 g/mol, XLogP of 2.02, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (5-bromo-3,4-dihydro-1H-isochromen-1-yl)methanamine is sourced from PubChem (CID 130978437), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).