3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol

C9H15NO2 — CID 89038629

IUPAC3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol
SMILESC[C@H](N)[C@H](O)C1=CC(O)CC=C1
InChIInChI=1S/C9H15NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-3,5-6,8-9,11-12H,4,10H2,1H3/t6-,8?,9-/m0/s1
InChIKeyKXIMOGSHNCZZDY-YJVHFNOHSA-N
MW169.22 g/mol
LogP-0.06
Rot. Bonds2

About 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol

3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol (PubChem CID 89038629) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol.

Molecular Properties

Compound Name3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol
PubChem CID89038629
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol
SMILESC[C@H](N)[C@H](O)C1=CC(O)CC=C1
InChIInChI=1S/C9H15NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-3,5-6,8-9,11-12H,4,10H2,1H3/t6-,8?,9-/m0/s1
InChIKeyKXIMOGSHNCZZDY-YJVHFNOHSA-N
XLogP-0.06
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500169.22
LogP ≤ 5-0.06
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol?
The IUPAC name of 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol (CID 89038629) is 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol.
What is the SMILES notation for 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol?
The canonical SMILES for 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol is C[C@H](N)[C@H](O)C1=CC(O)CC=C1.
What is the InChIKey of 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol?
The InChIKey is KXIMOGSHNCZZDY-YJVHFNOHSA-N. The full InChI is InChI=1S/C9H15NO2/c1-6(10)9(12)7-3-2-4-8(11)5-7/h2-3,5-6,8-9,11-12H,4,10H2,1H3/t6-,8?,9-/m0/s1.
What are the key properties of 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol?
3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol has a molecular weight of 169.22 g/mol, XLogP of -0.06, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol is sourced from PubChem (CID 89038629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).