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

C19H15NO3 — CID 887953

IUPAC1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene
SMILESO=[N+]([O-])C=Cc1cccc(OCc2cccc3ccccc23)c1
InChIInChI=1S/C19H15NO3/c21-20(22)12-11-15-5-3-9-18(13-15)23-14-17-8-4-7-16-6-1-2-10-19(16)17/h1-13H,14H2
InChIKeyKATVCJBVHSKCLM-UHFFFAOYSA-N
MW305.33 g/mol
LogP4.67
Rot. Bonds5

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

1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene (PubChem CID 887953) has the molecular formula C19H15NO3 and a molecular weight of 305.33 g/mol. Its IUPAC name is 1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene.

Molecular Properties

Compound Name1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene
PubChem CID887953
Molecular FormulaC19H15NO3
Molecular Weight305.33 g/mol
Exact Mass305.11
IUPAC Name1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene
SMILESO=[N+]([O-])C=Cc1cccc(OCc2cccc3ccccc23)c1
InChIInChI=1S/C19H15NO3/c21-20(22)12-11-15-5-3-9-18(13-15)23-14-17-8-4-7-16-6-1-2-10-19(16)17/h1-13H,14H2
InChIKeyKATVCJBVHSKCLM-UHFFFAOYSA-N
XLogP4.67
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.33
LogP ≤ 54.67
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]naphthalene?
The IUPAC name of 1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene (CID 887953) is 1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene.
What is the SMILES notation for 1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene?
The canonical SMILES for 1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene is O=[N+]([O-])C=Cc1cccc(OCc2cccc3ccccc23)c1.
What is the InChIKey of 1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene?
The InChIKey is KATVCJBVHSKCLM-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H15NO3/c21-20(22)12-11-15-5-3-9-18(13-15)23-14-17-8-4-7-16-6-1-2-10-19(16)17/h1-13H,14H2.
What are the key properties of 1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene?
1-[[3-(2-nitroethenyl)phenoxy]methyl]naphthalene has a molecular weight of 305.33 g/mol, XLogP of 4.67, 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]naphthalene is sourced from PubChem (CID 887953), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).