(4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine

C11H11NO — CID 130713787

IUPAC(4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine
SMILESC#Cc1ccc2c(c1)[C@H](N)COC2
InChIInChI=1S/C11H11NO/c1-2-8-3-4-9-6-13-7-11(12)10(9)5-8/h1,3-5,11H,6-7,12H2/t11-/m1/s1
InChIKeyTYHBQHBASFMCIO-LLVKDONJSA-N
MW173.22 g/mol
LogP1.20
Rot. Bonds

About (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine

(4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine (PubChem CID 130713787) has the molecular formula C11H11NO and a molecular weight of 173.22 g/mol. Its IUPAC name is (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine.

Molecular Properties

Compound Name(4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine
PubChem CID130713787
Molecular FormulaC11H11NO
Molecular Weight173.22 g/mol
Exact Mass173.08
IUPAC Name(4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine
SMILESC#Cc1ccc2c(c1)[C@H](N)COC2
InChIInChI=1S/C11H11NO/c1-2-8-3-4-9-6-13-7-11(12)10(9)5-8/h1,3-5,11H,6-7,12H2/t11-/m1/s1
InChIKeyTYHBQHBASFMCIO-LLVKDONJSA-N
XLogP1.20
TPSA35.25 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500173.22
LogP ≤ 51.20
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine?
The IUPAC name of (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine (CID 130713787) is (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine.
What is the SMILES notation for (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine?
The canonical SMILES for (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine is C#Cc1ccc2c(c1)[C@H](N)COC2.
What is the InChIKey of (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine?
The InChIKey is TYHBQHBASFMCIO-LLVKDONJSA-N. The full InChI is InChI=1S/C11H11NO/c1-2-8-3-4-9-6-13-7-11(12)10(9)5-8/h1,3-5,11H,6-7,12H2/t11-/m1/s1.
What are the key properties of (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine?
(4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine has a molecular weight of 173.22 g/mol, XLogP of 1.20, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-6-ethynyl-3,4-dihydro-1H-isochromen-4-amine is sourced from PubChem (CID 130713787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).