4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol

C9H13NO2 — CID 142237329

IUPAC4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol
SMILESNCCC1=CC(O)=C(O)C=CC1
InChIInChI=1S/C9H13NO2/c10-5-4-7-2-1-3-8(11)9(12)6-7/h1,3,6,11-12H,2,4-5,10H2
InChIKeyXBMHUMUWDWDCCY-UHFFFAOYSA-N
MW167.21 g/mol
LogP1.55
Rot. Bonds2

About 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol

4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol (PubChem CID 142237329) has the molecular formula C9H13NO2 and a molecular weight of 167.21 g/mol. Its IUPAC name is 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol.

Molecular Properties

Compound Name4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol
PubChem CID142237329
Molecular FormulaC9H13NO2
Molecular Weight167.21 g/mol
Exact Mass167.09
IUPAC Name4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol
SMILESNCCC1=CC(O)=C(O)C=CC1
InChIInChI=1S/C9H13NO2/c10-5-4-7-2-1-3-8(11)9(12)6-7/h1,3,6,11-12H,2,4-5,10H2
InChIKeyXBMHUMUWDWDCCY-UHFFFAOYSA-N
XLogP1.55
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.21
LogP ≤ 51.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol?
The IUPAC name of 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol (CID 142237329) is 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol.
What is the SMILES notation for 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol?
The canonical SMILES for 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol is NCCC1=CC(O)=C(O)C=CC1.
What is the InChIKey of 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol?
The InChIKey is XBMHUMUWDWDCCY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO2/c10-5-4-7-2-1-3-8(11)9(12)6-7/h1,3,6,11-12H,2,4-5,10H2.
What are the key properties of 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol?
4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol has a molecular weight of 167.21 g/mol, XLogP of 1.55, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-aminoethyl)cyclohepta-1,3,6-triene-1,2-diol is sourced from PubChem (CID 142237329), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).