1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene

C14H13NO3 — CID 170002819

IUPAC1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene
SMILESCCO/C=C/c1cccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H13NO3/c1-2-18-10-9-11-5-3-7-13-12(11)6-4-8-14(13)15(16)17/h3-10H,2H2,1H3/b10-9+
InChIKeyUGOUJLMMUHKZJX-MDZDMXLPSA-N
MW243.26 g/mol
LogP3.76
Rot. Bonds4

About 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene

1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene (PubChem CID 170002819) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene.

Molecular Properties

Compound Name1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene
PubChem CID170002819
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Name1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene
SMILESCCO/C=C/c1cccc2c([N+](=O)[O-])cccc12
InChIInChI=1S/C14H13NO3/c1-2-18-10-9-11-5-3-7-13-12(11)6-4-8-14(13)15(16)17/h3-10H,2H2,1H3/b10-9+
InChIKeyUGOUJLMMUHKZJX-MDZDMXLPSA-N
XLogP3.76
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 ≤ 53.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-[(E)-but-1-enyl]-2-nitrobenzene
CID 15667952
1-nitronaphthalene;hydrate
CID 174470741
1-ethoxy-2-nitronaphthalene
CID 15811705
1-nitro-2-(2-nitrobut-1-enyl)benzene
CID 72796209
1-(2-ethoxy-3-nitrophenyl)propan-2-one
CID 118824526
formonitrile;1-nitronaphthalene
CID 174387830
ethyl (E)-3-(2-methylselanyl-3-nitrophenyl)prop-2-enoate
CID 134890281
ethanol;2-nitrobenzaldehyde
CID 175129011
1,5,9-trinitrotriphenylene
CID 86227277
ethyl N-[[(E)-2-(2-nitrophenyl)ethenyl]amino]carbamate
CID 117059633
4-ethoxy-N-(5-nitronaphthalen-1-yl)benzenesulfonamide
CID 2946307
2-nitro-6-[(E)-prop-1-enyl]benzonitrile
CID 67399195

Frequently Asked Questions

What is the IUPAC name of 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene?
The IUPAC name of 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene (CID 170002819) is 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene.
What is the SMILES notation for 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene?
The canonical SMILES for 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene is CCO/C=C/c1cccc2c([N+](=O)[O-])cccc12.
What is the InChIKey of 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene?
The InChIKey is UGOUJLMMUHKZJX-MDZDMXLPSA-N. The full InChI is InChI=1S/C14H13NO3/c1-2-18-10-9-11-5-3-7-13-12(11)6-4-8-14(13)15(16)17/h3-10H,2H2,1H3/b10-9+.
What are the key properties of 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene?
1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene has a molecular weight of 243.26 g/mol, XLogP of 3.76, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-ethoxyethenyl]-5-nitronaphthalene is sourced from PubChem (CID 170002819), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).