3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

C18H22N2O4 — CID 90705450

IUPAC3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCn1c(O)c2c(c1O)C2(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4/c1-3-4-5-8-11-19-16(21)14-15(17(19)22)18(14,2)12-9-6-7-10-13(12)20(23)24/h6-7,9-10,21-22H,3-5,8,11H2,1-2H3
InChIKeyJKNHPBQJPCYOLJ-UHFFFAOYSA-N
MW330.38 g/mol
LogP4.06
Rot. Bonds7

About 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol

3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (PubChem CID 90705450) has the molecular formula C18H22N2O4 and a molecular weight of 330.38 g/mol. Its IUPAC name is 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.

Molecular Properties

Compound Name3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
PubChem CID90705450
Molecular FormulaC18H22N2O4
Molecular Weight330.38 g/mol
Exact Mass330.16
IUPAC Name3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
SMILESCCCCCCn1c(O)c2c(c1O)C2(C)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C18H22N2O4/c1-3-4-5-8-11-19-16(21)14-15(17(19)22)18(14,2)12-9-6-7-10-13(12)20(23)24/h6-7,9-10,21-22H,3-5,8,11H2,1-2H3
InChIKeyJKNHPBQJPCYOLJ-UHFFFAOYSA-N
XLogP4.06
TPSA88.53 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500330.38
LogP ≤ 54.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', '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
1-Benzyl-3-[(4-nitrophenyl)methyl]pyrrole-2,5-diol
CID 53727735
Methyl 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carboxylate
CID 53771932
3-Benzyl-1-[(4-nitrophenyl)methyl]pyrrole-2,5-diol
CID 53792675
3-Benzyl-6-nitro-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53846108
3-Hexyl-6-(3-nitrophenyl)-6-propan-2-yl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 53966049
1-[3-(4-Nitrophenyl)octyl]pyrrole-2,5-diol
CID 53966214
1-Cyclohexyl-3-(4-nitrophenyl)pyrrole-2,5-diol
CID 53968031
2-Benzyl-4-methyl-7-(2-nitrophenyl)-4,7-dihydroisoindole-1,3-diol
CID 54497581
3-Hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile
CID 54555246

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The IUPAC name of 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol (CID 90705450) is 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol.
What is the SMILES notation for 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The canonical SMILES for 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is CCCCCCn1c(O)c2c(c1O)C2(C)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
The InChIKey is JKNHPBQJPCYOLJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H22N2O4/c1-3-4-5-8-11-19-16(21)14-15(17(19)22)18(14,2)12-9-6-7-10-13(12)20(23)24/h6-7,9-10,21-22H,3-5,8,11H2,1-2H3.
What are the key properties of 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol?
3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol has a molecular weight of 330.38 g/mol, XLogP of 4.06, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol is sourced from PubChem (CID 90705450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).