5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol

C8H11NO2 — CID 134485037

IUPAC5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol
SMILESNCC1C=CC(O)=CC(O)=C1
InChIInChI=1S/C8H11NO2/c9-5-6-1-2-7(10)4-8(11)3-6/h1-4,6,10-11H,5,9H2
InChIKeyVNSZUSOLJAORJR-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.01
Rot. Bonds1

About 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol

5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol (PubChem CID 134485037) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol.

Molecular Properties

Compound Name5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol
PubChem CID134485037
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Name5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol
SMILESNCC1C=CC(O)=CC(O)=C1
InChIInChI=1S/C8H11NO2/c9-5-6-1-2-7(10)4-8(11)3-6/h1-4,6,10-11H,5,9H2
InChIKeyVNSZUSOLJAORJR-UHFFFAOYSA-N
XLogP1.01
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.01
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol?
The IUPAC name of 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol (CID 134485037) is 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol.
What is the SMILES notation for 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol?
The canonical SMILES for 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol is NCC1C=CC(O)=CC(O)=C1.
What is the InChIKey of 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol?
The InChIKey is VNSZUSOLJAORJR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11NO2/c9-5-6-1-2-7(10)4-8(11)3-6/h1-4,6,10-11H,5,9H2.
What are the key properties of 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol?
5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol has a molecular weight of 153.18 g/mol, XLogP of 1.01, 1 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(aminomethyl)cyclohepta-1,3,6-triene-1,3-diol is sourced from PubChem (CID 134485037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).