1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole

C17H14N2O2 — CID 114936055

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole
SMILESO=[N+]([O-])c1cccc2ccn(CC3Cc4ccccc43)c12
InChIInChI=1S/C17H14N2O2/c20-19(21)16-7-3-5-12-8-9-18(17(12)16)11-14-10-13-4-1-2-6-15(13)14/h1-9,14H,10-11H2
InChIKeyQCCJERRYLXUPQR-UHFFFAOYSA-N
MW278.31 g/mol
LogP3.89
Rot. Bonds3

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole

1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole (PubChem CID 114936055) has the molecular formula C17H14N2O2 and a molecular weight of 278.31 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole
PubChem CID114936055
Molecular FormulaC17H14N2O2
Molecular Weight278.31 g/mol
Exact Mass278.11
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole
SMILESO=[N+]([O-])c1cccc2ccn(CC3Cc4ccccc43)c12
InChIInChI=1S/C17H14N2O2/c20-19(21)16-7-3-5-12-8-9-18(17(12)16)11-14-10-13-4-1-2-6-15(13)14/h1-9,14H,10-11H2
InChIKeyQCCJERRYLXUPQR-UHFFFAOYSA-N
XLogP3.89
TPSA48.07 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500278.31
LogP ≤ 53.89
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

potassium trifluoro-[(7-nitroindol-1-yl)methyl]boranuide
CID 114936019
1-but-3-enyl-7-nitroindole
CID 114936238
1-[(2,6-dichlorophenyl)methyl]-7-nitroindole
CID 114936176
1-(2-methylprop-2-enyl)-7-nitroindole
CID 114936103
3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-1,3-thiazol-2-one
CID 116622648
6-(7-nitroindol-1-yl)hexan-1-ol
CID 107707117
1-cyclopropyl-7-nitroindole
CID 134940898
2-ethyl-4-[(7-nitroindol-1-yl)methyl]-1,3-thiazole
CID 75469975
N-cyclopropyl-3-(7-nitroindol-1-yl)propanamide
CID 114936168
1-[(3,5-dimethylphenyl)methyl]-7-nitroindole
CID 114936071
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)indole-5-carboxylic acid
CID 66419533
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-2-sulfanylidenepyrimidin-4-one
CID 66410193

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole (CID 114936055) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole is O=[N+]([O-])c1cccc2ccn(CC3Cc4ccccc43)c12.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole?
The InChIKey is QCCJERRYLXUPQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N2O2/c20-19(21)16-7-3-5-12-8-9-18(17(12)16)11-14-10-13-4-1-2-6-15(13)14/h1-9,14H,10-11H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole has a molecular weight of 278.31 g/mol, XLogP of 3.89, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethyl)-7-nitroindole is sourced from PubChem (CID 114936055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).