[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol

C16H15NO4 — CID 66419727

IUPAC[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1OCC1Cc2ccccc21
InChIInChI=1S/C16H15NO4/c18-9-11-5-6-15(17(19)20)16(7-11)21-10-13-8-12-3-1-2-4-14(12)13/h1-7,13,18H,8-10H2
InChIKeyHAJGLAIQNFWEJL-UHFFFAOYSA-N
MW285.30 g/mol
LogP2.81
Rot. Bonds5

About [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol

[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol (PubChem CID 66419727) has the molecular formula C16H15NO4 and a molecular weight of 285.30 g/mol. Its IUPAC name is [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol.

Molecular Properties

Compound Name[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol
PubChem CID66419727
Molecular FormulaC16H15NO4
Molecular Weight285.30 g/mol
Exact Mass285.10
IUPAC Name[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol
SMILESO=[N+]([O-])c1ccc(CO)cc1OCC1Cc2ccccc21
InChIInChI=1S/C16H15NO4/c18-9-11-5-6-15(17(19)20)16(7-11)21-10-13-8-12-3-1-2-4-14(12)13/h1-7,13,18H,8-10H2
InChIKeyHAJGLAIQNFWEJL-UHFFFAOYSA-N
XLogP2.81
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.30
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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

[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3-nitrophenyl]methanamine
CID 66418290
[3-[(4-bromophenyl)methoxy]-4-nitrophenyl]methanol
CID 62115919
[4-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-3,5-difluorophenyl]methanol
CID 79887800
(4-nitro-3-pentoxyphenyl)methanol
CID 62115918
2-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)phenol
CID 66417200
[3-[(3,5-difluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 105404143
N,N-diethyl-2-[5-(hydroxymethyl)-2-nitrophenoxy]acetamide
CID 62115032
[3-[3-(2-methoxyphenyl)pyrrolidin-1-yl]-4-nitrophenyl]methanol
CID 133437902
[3-[(2-chloro-6-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 62116426
7-[[4-(chloromethyl)-2-methoxyphenoxy]methyl]bicyclo[4.2.0]octa-1,3,5-triene
CID 66417199
[3-(cyclopropylmethylamino)-4-nitrophenyl]methanol
CID 122539176
[3-[(4-chloro-2-fluorophenyl)methoxy]-4-nitrophenyl]methanol
CID 114850111

Frequently Asked Questions

What is the IUPAC name of [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol?
The IUPAC name of [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol (CID 66419727) is [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol.
What is the SMILES notation for [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol?
The canonical SMILES for [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol is O=[N+]([O-])c1ccc(CO)cc1OCC1Cc2ccccc21.
What is the InChIKey of [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol?
The InChIKey is HAJGLAIQNFWEJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO4/c18-9-11-5-6-15(17(19)20)16(7-11)21-10-13-8-12-3-1-2-4-14(12)13/h1-7,13,18H,8-10H2.
What are the key properties of [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol?
[3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol has a molecular weight of 285.30 g/mol, XLogP of 2.81, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [3-(7-bicyclo[4.2.0]octa-1,3,5-trienylmethoxy)-4-nitrophenyl]methanol is sourced from PubChem (CID 66419727), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).