1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol

C16H15NO3 — CID 66396989

IUPAC1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccccc1CC(O)C1Cc2ccccc21
InChIInChI=1S/C16H15NO3/c18-16(14-9-11-5-1-3-7-13(11)14)10-12-6-2-4-8-15(12)17(19)20/h1-8,14,16,18H,9-10H2
InChIKeyHXFLKXMWUQYZQR-UHFFFAOYSA-N
MW269.30 g/mol
LogP2.84
Rot. Bonds4

About 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol

1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol (PubChem CID 66396989) has the molecular formula C16H15NO3 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol.

Molecular Properties

Compound Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
PubChem CID66396989
Molecular FormulaC16H15NO3
Molecular Weight269.30 g/mol
Exact Mass269.11
IUPAC Name1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol
SMILESO=[N+]([O-])c1ccccc1CC(O)C1Cc2ccccc21
InChIInChI=1S/C16H15NO3/c18-16(14-9-11-5-1-3-7-13(11)14)10-12-6-2-4-8-15(12)17(19)20/h1-8,14,16,18H,9-10H2
InChIKeyHXFLKXMWUQYZQR-UHFFFAOYSA-N
XLogP2.84
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 52.84
H-Bond Donors ≤ 51
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

2-[2-(2-nitrophenyl)ethyl]-2,3-dihydro-1H-inden-1-amine
CID 63062129
1-bromo-2-[(2-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 63471642
1-(5-methyloxolan-3-yl)-2-(2-nitrophenyl)ethanol
CID 114822901
2-(1-hydroxyethyl)-7-nitro-2,3-dihydroinden-1-one
CID 70940122
N-(1,1a,6,6a-tetrahydrocyclopropa[a]inden-1-yl)-2-(2-nitrophenyl)acetamide
CID 122137963
1-(2,2-dibromoethyl)-2-nitrobenzene
CID 3803942
1-(2,2-difluoroethyl)-2-nitrobenzene
CID 142566464
1-bromo-2-[(2-fluoro-3-nitrophenyl)methyl]-2,3-dihydro-1H-indene
CID 107350555
(2-nitrophenyl)methanol
CID 11923
(2S)-2-azaniumyl-3-(2-nitrophenyl)propanoate
CID 6992717
2-amino-3-(2-nitrophenyl)propanamide
CID 64990482
2-[2-(2-nitrophenyl)ethyl]-2,3-dihydroinden-1-one
CID 63062296

Frequently Asked Questions

What is the IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol?
The IUPAC name of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol (CID 66396989) is 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol.
What is the SMILES notation for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol?
The canonical SMILES for 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol is O=[N+]([O-])c1ccccc1CC(O)C1Cc2ccccc21.
What is the InChIKey of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol?
The InChIKey is HXFLKXMWUQYZQR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO3/c18-16(14-9-11-5-1-3-7-13(11)14)10-12-6-2-4-8-15(12)17(19)20/h1-8,14,16,18H,9-10H2.
What are the key properties of 1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol?
1-(7-bicyclo[4.2.0]octa-1,3,5-trienyl)-2-(2-nitrophenyl)ethanol has a molecular weight of 269.30 g/mol, XLogP of 2.84, 4 rotatable bonds, 1 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-trienyl)-2-(2-nitrophenyl)ethanol is sourced from PubChem (CID 66396989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).