2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

C12H13IO2 — CID 59021811

IUPAC2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCc2cc(I)ccc21
InChIInChI=1S/C12H13IO2/c13-10-4-5-11-8(6-10)2-1-3-9(11)7-12(14)15/h4-6,9H,1-3,7H2,(H,14,15)/t9-/m0/s1
InChIKeyKRFZBSWDDHSABZ-VIFPVBQESA-N
MW316.14 g/mol
LogP3.19
Rot. Bonds2

About 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid

2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (PubChem CID 59021811) has the molecular formula C12H13IO2 and a molecular weight of 316.14 g/mol. Its IUPAC name is 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.

Molecular Properties

Compound Name2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
PubChem CID59021811
Molecular FormulaC12H13IO2
Molecular Weight316.14 g/mol
Exact Mass316.00
IUPAC Name2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid
SMILESO=C(O)C[C@@H]1CCCc2cc(I)ccc21
InChIInChI=1S/C12H13IO2/c13-10-4-5-11-8(6-10)2-1-3-9(11)7-12(14)15/h4-6,9H,1-3,7H2,(H,14,15)/t9-/m0/s1
InChIKeyKRFZBSWDDHSABZ-VIFPVBQESA-N
XLogP3.19
TPSA37.30 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500316.14
LogP ≤ 53.19
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The IUPAC name of 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid (CID 59021811) is 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid.
What is the SMILES notation for 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The canonical SMILES for 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is O=C(O)C[C@@H]1CCCc2cc(I)ccc21.
What is the InChIKey of 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
The InChIKey is KRFZBSWDDHSABZ-VIFPVBQESA-N. The full InChI is InChI=1S/C12H13IO2/c13-10-4-5-11-8(6-10)2-1-3-9(11)7-12(14)15/h4-6,9H,1-3,7H2,(H,14,15)/t9-/m0/s1.
What are the key properties of 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid?
2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid has a molecular weight of 316.14 g/mol, XLogP of 3.19, 2 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-6-iodo-1,2,3,4-tetrahydronaphthalen-1-yl]acetic acid is sourced from PubChem (CID 59021811), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).