6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C16H18N2O2 — CID 90811928

IUPAC6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESC=CCn1c(O)c2c(c1O)C2(CC)c1cccc(N)c1
InChIInChI=1S/C16H18N2O2/c1-3-8-18-14(19)12-13(15(18)20)16(12,4-2)10-6-5-7-11(17)9-10/h3,5-7,9,19-20H,1,4,8,17H2,2H3
InChIKeyAAJIYDHSZAWJDJ-UHFFFAOYSA-N
MW270.33 g/mol
LogP2.73
Rot. Bonds4

About 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 90811928) has the molecular formula C16H18N2O2 and a molecular weight of 270.33 g/mol. Its IUPAC name is 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID90811928
Molecular FormulaC16H18N2O2
Molecular Weight270.33 g/mol
Exact Mass270.14
IUPAC Name6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESC=CCn1c(O)c2c(c1O)C2(CC)c1cccc(N)c1
InChIInChI=1S/C16H18N2O2/c1-3-8-18-14(19)12-13(15(18)20)16(12,4-2)10-6-5-7-11(17)9-10/h3,5-7,9,19-20H,1,4,8,17H2,2H3
InChIKeyAAJIYDHSZAWJDJ-UHFFFAOYSA-N
XLogP2.73
TPSA71.41 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500270.33
LogP ≤ 52.73
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

3-Benzyl-6-(3,5-difluorophenyl)-6-ethyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90940123
3-Hexyl-6-(3-nitrophenyl)-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91060313
6-(3-Aminophenyl)-3-hexyl-6-(2,2,2-trifluoroethyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 91312947
2-[3-(4-Phenylpiperazin-1-yl)propyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53714292
3-Benzyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53753688
3-Benzyl-6-methyl-6-pyridin-3-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53786639
2-(3,5-Dimethylphenyl)-5,6-dimethyl-4,7-dihydroisoindole-1,3-diol
CID 53801765
3-[(4-Aminophenyl)methyl]-1-benzylpyrrole-2,5-diol
CID 53816358
2-[4-(4-Phenylpiperazin-1-yl)butyl]-4,5,6,7-tetrahydroisoindole-1,3-diol
CID 53851834
3-Phenyl-1-piperidin-4-ylpyrrole-2,5-diol
CID 53926815
3-Hexyl-6-(3-nitrophenyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53966049
5,6-Dimethyl-2-phenyl-4,7-dihydroisoindole-1,3-diol
CID 53967645

Frequently Asked Questions

What is the IUPAC name of 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 90811928) is 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is C=CCn1c(O)c2c(c1O)C2(CC)c1cccc(N)c1.
What is the InChIKey of 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is AAJIYDHSZAWJDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H18N2O2/c1-3-8-18-14(19)12-13(15(18)20)16(12,4-2)10-6-5-7-11(17)9-10/h3,5-7,9,19-20H,1,4,8,17H2,2H3.
What are the key properties of 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 270.33 g/mol, XLogP of 2.73, 4 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(3-aminophenyl)-6-ethyl-3-prop-2-enyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 90811928), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).