1-amino-2-methylcyclohexa-3,5-diene-1,3-diol

C7H11NO2 — CID 157452226

IUPAC1-amino-2-methylcyclohexa-3,5-diene-1,3-diol
SMILESCC1C(O)=CC=CC1(N)O
InChIInChI=1S/C7H11NO2/c1-5-6(9)3-2-4-7(5,8)10/h2-5,9-10H,8H2,1H3
InChIKeyBSXWBSXAZXZRBK-UHFFFAOYSA-N
MW141.17 g/mol
LogP0.28
Rot. Bonds

About 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol

1-amino-2-methylcyclohexa-3,5-diene-1,3-diol (PubChem CID 157452226) has the molecular formula C7H11NO2 and a molecular weight of 141.17 g/mol. Its IUPAC name is 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol.

Molecular Properties

Compound Name1-amino-2-methylcyclohexa-3,5-diene-1,3-diol
PubChem CID157452226
Molecular FormulaC7H11NO2
Molecular Weight141.17 g/mol
Exact Mass141.08
IUPAC Name1-amino-2-methylcyclohexa-3,5-diene-1,3-diol
SMILESCC1C(O)=CC=CC1(N)O
InChIInChI=1S/C7H11NO2/c1-5-6(9)3-2-4-7(5,8)10/h2-5,9-10H,8H2,1H3
InChIKeyBSXWBSXAZXZRBK-UHFFFAOYSA-N
XLogP0.28
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500141.17
LogP ≤ 50.28
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol?
The IUPAC name of 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol (CID 157452226) is 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol.
What is the SMILES notation for 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol?
The canonical SMILES for 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol is CC1C(O)=CC=CC1(N)O.
What is the InChIKey of 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol?
The InChIKey is BSXWBSXAZXZRBK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H11NO2/c1-5-6(9)3-2-4-7(5,8)10/h2-5,9-10H,8H2,1H3.
What are the key properties of 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol?
1-amino-2-methylcyclohexa-3,5-diene-1,3-diol has a molecular weight of 141.17 g/mol, XLogP of 0.28, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-amino-2-methylcyclohexa-3,5-diene-1,3-diol is sourced from PubChem (CID 157452226), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).