1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene

C14H13NO3 — CID 887759

IUPAC1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene
SMILESCCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H13NO3/c1-2-18-14-8-7-11(9-10-15(16)17)12-5-3-4-6-13(12)14/h3-10H,2H2,1H3/b10-9+
InChIKeySHTYEDHRCHTDDY-MDZDMXLPSA-N
MW243.26 g/mol
LogP3.49
Rot. Bonds4

About 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene

1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene (PubChem CID 887759) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene.

Molecular Properties

Compound Name1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene
PubChem CID887759
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene
SMILESCCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12
InChIInChI=1S/C14H13NO3/c1-2-18-14-8-7-11(9-10-15(16)17)12-5-3-4-6-13(12)14/h3-10H,2H2,1H3/b10-9+
InChIKeySHTYEDHRCHTDDY-MDZDMXLPSA-N
XLogP3.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.49
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-ethoxy-4-[(E)-2-nitroethenyl]naphthalene?
The IUPAC name of 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene (CID 887759) is 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene.
What is the SMILES notation for 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene?
The canonical SMILES for 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene is CCOc1ccc(/C=C/[N+](=O)[O-])c2ccccc12.
What is the InChIKey of 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene?
The InChIKey is SHTYEDHRCHTDDY-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-18-14-8-7-11(9-10-15(16)17)12-5-3-4-6-13(12)14/h3-10H,2H2,1H3/b10-9+.
What are the key properties of 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene?
1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene has a molecular weight of 243.26 g/mol, XLogP of 3.49, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethoxy-4-[(E)-2-nitroethenyl]naphthalene is sourced from PubChem (CID 887759), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).