3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol

C10H17NO2 — CID 166117765

IUPAC3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol
SMILESNC(CC1=CCCC=C1)C(O)CO
InChIInChI=1S/C10H17NO2/c11-9(10(13)7-12)6-8-4-2-1-3-5-8/h2,4-5,9-10,12-13H,1,3,6-7,11H2
InChIKeyWTKNAOYHGGTXPB-UHFFFAOYSA-N
MW183.25 g/mol
LogP0.33
Rot. Bonds4

About 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol

3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol (PubChem CID 166117765) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol.

Molecular Properties

Compound Name3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol
PubChem CID166117765
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Name3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol
SMILESNC(CC1=CCCC=C1)C(O)CO
InChIInChI=1S/C10H17NO2/c11-9(10(13)7-12)6-8-4-2-1-3-5-8/h2,4-5,9-10,12-13H,1,3,6-7,11H2
InChIKeyWTKNAOYHGGTXPB-UHFFFAOYSA-N
XLogP0.33
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 50.33
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol?
The IUPAC name of 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol (CID 166117765) is 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol.
What is the SMILES notation for 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol?
The canonical SMILES for 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol is NC(CC1=CCCC=C1)C(O)CO.
What is the InChIKey of 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol?
The InChIKey is WTKNAOYHGGTXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H17NO2/c11-9(10(13)7-12)6-8-4-2-1-3-5-8/h2,4-5,9-10,12-13H,1,3,6-7,11H2.
What are the key properties of 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol?
3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol has a molecular weight of 183.25 g/mol, XLogP of 0.33, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-4-cyclohexa-1,5-dien-1-ylbutane-1,2-diol is sourced from PubChem (CID 166117765), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).