[5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol

C9H15NO2 — CID 89042855

IUPAC[5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol
SMILESCC1(N)C=C(CO)C=C(CO)C1
InChIInChI=1S/C9H15NO2/c1-9(10)3-7(5-11)2-8(4-9)6-12/h2-3,11-12H,4-6,10H2,1H3
InChIKeyIGWISEHERMMKSV-UHFFFAOYSA-N
MW169.22 g/mol
LogP-0.06
Rot. Bonds2

About [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol

[5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol (PubChem CID 89042855) has the molecular formula C9H15NO2 and a molecular weight of 169.22 g/mol. Its IUPAC name is [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol.

Molecular Properties

Compound Name[5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol
PubChem CID89042855
Molecular FormulaC9H15NO2
Molecular Weight169.22 g/mol
Exact Mass169.11
IUPAC Name[5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol
SMILESCC1(N)C=C(CO)C=C(CO)C1
InChIInChI=1S/C9H15NO2/c1-9(10)3-7(5-11)2-8(4-9)6-12/h2-3,11-12H,4-6,10H2,1H3
InChIKeyIGWISEHERMMKSV-UHFFFAOYSA-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 [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol?
The IUPAC name of [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol (CID 89042855) is [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol.
What is the SMILES notation for [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol?
The canonical SMILES for [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol is CC1(N)C=C(CO)C=C(CO)C1.
What is the InChIKey of [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol?
The InChIKey is IGWISEHERMMKSV-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO2/c1-9(10)3-7(5-11)2-8(4-9)6-12/h2-3,11-12H,4-6,10H2,1H3.
What are the key properties of [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol?
[5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol 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 [5-amino-3-(hydroxymethyl)-5-methylcyclohexa-1,3-dien-1-yl]methanol is sourced from PubChem (CID 89042855), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).