bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene

C14H13NO3 — CID 175518367

IUPACbicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
SMILESCCOc1ccccc1[N+](=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C8H9NO3.C6H4/c1-2-12-8-6-4-3-5-7(8)9(10)11;1-2-6-4-3-5(1)6/h3-6H,2H2,1H3;1-4H
InChIKeyJXZMUGHSUYEQHW-UHFFFAOYSA-N
MW243.26 g/mol
LogP3.66
Rot. Bonds3

About bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene

bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene (PubChem CID 175518367) has the molecular formula C14H13NO3 and a molecular weight of 243.26 g/mol. Its IUPAC name is bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene.

Molecular Properties

Compound Namebicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
PubChem CID175518367
Molecular FormulaC14H13NO3
Molecular Weight243.26 g/mol
Exact Mass243.09
IUPAC Namebicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene
SMILESCCOc1ccccc1[N+](=O)[O-].c1cc2ccc1-2
InChIInChI=1S/C8H9NO3.C6H4/c1-2-12-8-6-4-3-5-7(8)9(10)11;1-2-6-4-3-5(1)6/h3-6H,2H2,1H3;1-4H
InChIKeyJXZMUGHSUYEQHW-UHFFFAOYSA-N
XLogP3.66
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.26
LogP ≤ 53.66
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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Related Compounds

1-[2-[2-(2-ethoxyphenoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 2283926
1-(2-ethoxyethoxy)-2-nitrobenzene
CID 23347822
1-[4-(4-ethoxyphenoxy)butoxy]-2-nitrobenzene
CID 2899468
1-[2-[2-(2-ethoxyethoxy)ethoxy]ethoxy]-2-nitrobenzene
CID 15105139
1-nitro-2-[2-[2-(2-nitrophenoxy)ethoxy]ethoxy]benzene
CID 2748735
ethoxy (2-nitrophenyl) carbonate
CID 88781671
N-(2-ethoxyphenyl)-N-methyl-2-nitrobenzenesulfonamide
CID 99717909
1-(3,3-dimethylbutoxy)-2-nitrobenzene
CID 112827923
1-(3-methylbutoxy)-2-nitrobenzene
CID 66612844
1-[3-(2-ethoxyphenoxy)propoxy]-4-methyl-2-nitrobenzene
CID 2285595
2-(2-ethoxy-6-nitrophenyl)acetic acid
CID 84689611
1-nitro-2-(2-nitrophenyl)peroxybenzene
CID 151853711

Frequently Asked Questions

What is the IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene?
The IUPAC name of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene (CID 175518367) is bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene.
What is the SMILES notation for bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene?
The canonical SMILES for bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene is CCOc1ccccc1[N+](=O)[O-].c1cc2ccc1-2.
What is the InChIKey of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene?
The InChIKey is JXZMUGHSUYEQHW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9NO3.C6H4/c1-2-12-8-6-4-3-5-7(8)9(10)11;1-2-6-4-3-5(1)6/h3-6H,2H2,1H3;1-4H.
What are the key properties of bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene?
bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene has a molecular weight of 243.26 g/mol, XLogP of 3.66, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[2.2.0]hexa-1,3,5-triene;1-ethoxy-2-nitrobenzene is sourced from PubChem (CID 175518367), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).