1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol

C8H13NO2 — CID 163701779

IUPAC1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol
SMILESNC1C=C(C(O)CO)C=CC1
InChIInChI=1S/C8H13NO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-2,4,7-8,10-11H,3,5,9H2
InChIKeyKBQBULPSHKTBCL-UHFFFAOYSA-N
MW155.20 g/mol
LogP-0.45
Rot. Bonds2

About 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol

1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol (PubChem CID 163701779) has the molecular formula C8H13NO2 and a molecular weight of 155.20 g/mol. Its IUPAC name is 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol.

Molecular Properties

Compound Name1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol
PubChem CID163701779
Molecular FormulaC8H13NO2
Molecular Weight155.20 g/mol
Exact Mass155.09
IUPAC Name1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol
SMILESNC1C=C(C(O)CO)C=CC1
InChIInChI=1S/C8H13NO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-2,4,7-8,10-11H,3,5,9H2
InChIKeyKBQBULPSHKTBCL-UHFFFAOYSA-N
XLogP-0.45
TPSA66.48 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500155.20
LogP ≤ 5-0.45
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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Related Compounds

4-(2-Aminoethyl)cyclohexa-3,5-diene-1,2-diol
CID 54016676
3,4-Dihydroxytyramine
CID 69576112
4-Methyldopamin
CID 69747977
3h-Catecholamine
CID 129632823
(1S,6S)-6-aminocyclohexa-2,4-dien-1-ol
CID 150846324
2-Amino-dihydroresorcine
CID 129653229
Dihydronoradrenaline
CID 129710975
6-Aminocyclohexa-2,4-dien-1-ol
CID 23505214
(1R,6R)-6-aminocyclohexa-2,4-dien-1-ol
CID 55288609
6-Amino-3-ethylcyclohexa-2,4-dien-1-ol
CID 70212276
3-[(1R,2S)-2-amino-1-hydroxypropyl]cyclohexa-2,4-dien-1-ol
CID 89038629
(4-Aminocyclohexa-1,5-dien-1-yl)methanol
CID 89073993

Frequently Asked Questions

What is the IUPAC name of 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol?
The IUPAC name of 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol (CID 163701779) is 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol.
What is the SMILES notation for 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol?
The canonical SMILES for 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol is NC1C=C(C(O)CO)C=CC1.
What is the InChIKey of 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol?
The InChIKey is KBQBULPSHKTBCL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H13NO2/c9-7-3-1-2-6(4-7)8(11)5-10/h1-2,4,7-8,10-11H,3,5,9H2.
What are the key properties of 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol?
1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol has a molecular weight of 155.20 g/mol, XLogP of -0.45, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-aminocyclohexa-1,5-dien-1-yl)ethane-1,2-diol is sourced from PubChem (CID 163701779), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).