8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene

C13H15NO4 — CID 139831362

IUPAC8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene
SMILESCCOc1ccc(OC)c2c1CCC=C2[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-3-18-11-7-8-12(17-2)13-9(11)5-4-6-10(13)14(15)16/h6-8H,3-5H2,1-2H3
InChIKeyXJWQDISTCXYFQX-UHFFFAOYSA-N
MW249.27 g/mol
LogP2.66
Rot. Bonds4

About 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene

8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene (PubChem CID 139831362) has the molecular formula C13H15NO4 and a molecular weight of 249.27 g/mol. Its IUPAC name is 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene.

Molecular Properties

Compound Name8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene
PubChem CID139831362
Molecular FormulaC13H15NO4
Molecular Weight249.27 g/mol
Exact Mass249.10
IUPAC Name8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene
SMILESCCOc1ccc(OC)c2c1CCC=C2[N+](=O)[O-]
InChIInChI=1S/C13H15NO4/c1-3-18-11-7-8-12(17-2)13-9(11)5-4-6-10(13)14(15)16/h6-8H,3-5H2,1-2H3
InChIKeyXJWQDISTCXYFQX-UHFFFAOYSA-N
XLogP2.66
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.27
LogP ≤ 52.66
H-Bond Donors ≤ 50
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

1-ethyl-4-(6-methoxy-5-nitro-3,4-dihydronaphthalen-1-yl)imidazole
CID 18679695
4,7-diethoxy-2,3-dihydroinden-1-one
CID 10262901
5,8-diethoxy-3,4-dihydro-2H-naphthalen-1-one
CID 13357311
1-(4-ethoxy-3-nitrophenyl)-2,3,4-trimethoxybenzene
CID 90953936
1-ethoxy-2-methoxy-5-methyl-4-nitrobenzene
CID 57346293
2-methoxy-4-nitro-1-propoxybenzene
CID 131858212
1,2-bis(3-ethoxy-4-methoxyphenyl)ethane-1,2-dione
CID 126457801
3-ethoxy-4-methoxybenzoate
CID 7020473
1-ethenyl-3-ethoxy-4-methoxy-2-nitrobenzene
CID 91402986
4-bromo-1-ethoxy-6,7,8,9-tetrahydrobenzo[7]annulen-5-one
CID 62732047
2-ethoxy-1-(methoxymethoxy)-4-nitrobenzene
CID 175152816
N-(3,4-diethoxyphenyl)-4-methoxy-3-nitrobenzamide
CID 1265698

Frequently Asked Questions

What is the IUPAC name of 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene?
The IUPAC name of 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene (CID 139831362) is 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene.
What is the SMILES notation for 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene?
The canonical SMILES for 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene is CCOc1ccc(OC)c2c1CCC=C2[N+](=O)[O-].
What is the InChIKey of 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene?
The InChIKey is XJWQDISTCXYFQX-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO4/c1-3-18-11-7-8-12(17-2)13-9(11)5-4-6-10(13)14(15)16/h6-8H,3-5H2,1-2H3.
What are the key properties of 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene?
8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene has a molecular weight of 249.27 g/mol, XLogP of 2.66, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-ethoxy-5-methoxy-4-nitro-1,2-dihydronaphthalene is sourced from PubChem (CID 139831362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).