1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane

C19H23NO3 — CID 67520596

IUPAC1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane
SMILESO=[N+]([O-])C=Cc1cccc(OCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H23NO3/c21-20(22)5-4-14-2-1-3-18(9-14)23-13-19-10-15-6-16(11-19)8-17(7-15)12-19/h1-5,9,15-17H,6-8,10-13H2
InChIKeySGVMZSGZJIERHT-UHFFFAOYSA-N
MW313.40 g/mol
LogP4.53
Rot. Bonds5

About 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane

1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane (PubChem CID 67520596) has the molecular formula C19H23NO3 and a molecular weight of 313.40 g/mol. Its IUPAC name is 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane.

Molecular Properties

Compound Name1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane
PubChem CID67520596
Molecular FormulaC19H23NO3
Molecular Weight313.40 g/mol
Exact Mass313.17
IUPAC Name1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane
SMILESO=[N+]([O-])C=Cc1cccc(OCC23CC4CC(CC(C4)C2)C3)c1
InChIInChI=1S/C19H23NO3/c21-20(22)5-4-14-2-1-3-18(9-14)23-13-19-10-15-6-16(11-19)8-17(7-15)12-19/h1-5,9,15-17H,6-8,10-13H2
InChIKeySGVMZSGZJIERHT-UHFFFAOYSA-N
XLogP4.53
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500313.40
LogP ≤ 54.53
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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Frequently Asked Questions

What is the IUPAC name of 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane?
The IUPAC name of 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane (CID 67520596) is 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane.
What is the SMILES notation for 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane?
The canonical SMILES for 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane is O=[N+]([O-])C=Cc1cccc(OCC23CC4CC(CC(C4)C2)C3)c1.
What is the InChIKey of 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane?
The InChIKey is SGVMZSGZJIERHT-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H23NO3/c21-20(22)5-4-14-2-1-3-18(9-14)23-13-19-10-15-6-16(11-19)8-17(7-15)12-19/h1-5,9,15-17H,6-8,10-13H2.
What are the key properties of 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane?
1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane has a molecular weight of 313.40 g/mol, XLogP of 4.53, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[3-(2-nitroethenyl)phenoxy]methyl]adamantane is sourced from PubChem (CID 67520596), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).