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

C18H19N3O4 — CID 54555246

IUPAC3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile
SMILESCCCCCCn1c(O)c2c(c1O)C2(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-2-3-4-5-9-20-16(22)14-15(17(20)23)18(14,11-19)12-7-6-8-13(10-12)21(24)25/h6-8,10,22-23H,2-5,9H2,1H3
InChIKeyZMSINPNTBAUCSO-UHFFFAOYSA-N
MW341.37 g/mol
LogP3.56
Rot. Bonds7

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

3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile (PubChem CID 54555246) has the molecular formula C18H19N3O4 and a molecular weight of 341.37 g/mol. Its IUPAC name is 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile.

Molecular Properties

Compound Name3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile
PubChem CID54555246
Molecular FormulaC18H19N3O4
Molecular Weight341.37 g/mol
Exact Mass341.14
IUPAC Name3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile
SMILESCCCCCCn1c(O)c2c(c1O)C2(C#N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C18H19N3O4/c1-2-3-4-5-9-20-16(22)14-15(17(20)23)18(14,11-19)12-7-6-8-13(10-12)21(24)25/h6-8,10,22-23H,2-5,9H2,1H3
InChIKeyZMSINPNTBAUCSO-UHFFFAOYSA-N
XLogP3.56
TPSA112.32 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500341.37
LogP ≤ 53.56
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-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-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-6-(3-nitrophenyl)-6-propyl-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 54568024
2-[1-(4-Nitrophenyl)ethyl]-4,7-dihydroisoindole-1,3-diol
CID 57210936
3-Hexyl-6-methyl-6-(2-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-2,4-diol
CID 90705450

Frequently Asked Questions

What is the IUPAC name of 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile?
The IUPAC name of 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile (CID 54555246) is 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile.
What is the SMILES notation for 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile?
The canonical SMILES for 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile is CCCCCCn1c(O)c2c(c1O)C2(C#N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile?
The InChIKey is ZMSINPNTBAUCSO-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H19N3O4/c1-2-3-4-5-9-20-16(22)14-15(17(20)23)18(14,11-19)12-7-6-8-13(10-12)21(24)25/h6-8,10,22-23H,2-5,9H2,1H3.
What are the key properties of 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile?
3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile has a molecular weight of 341.37 g/mol, XLogP of 3.56, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-hexyl-2,4-dihydroxy-6-(3-nitrophenyl)-3-azabicyclo[3.1.0]hexa-1,4-diene-6-carbonitrile is sourced from PubChem (CID 54555246), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).