bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate

C9H10O2 — CID 174645467

IUPACbicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
SMILESCCOC=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H6O2/c1-2-5-4-6(5)3-1;1-2-5-3-4/h1-4H;3H,2H2,1H3
InChIKeyLWSWXCUNGFUKNG-UHFFFAOYSA-N
MW150.18 g/mol
LogP1.85
Rot. Bonds2

About bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate

bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate (PubChem CID 174645467) has the molecular formula C9H10O2 and a molecular weight of 150.18 g/mol. Its IUPAC name is bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate.

Molecular Properties

Compound Namebicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
PubChem CID174645467
Molecular FormulaC9H10O2
Molecular Weight150.18 g/mol
Exact Mass150.07
IUPAC Namebicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
SMILESCCOC=O.c1cc2cc-2c1
InChIInChI=1S/C6H4.C3H6O2/c1-2-5-4-6(5)3-1;1-2-5-3-4/h1-4H;3H,2H2,1H3
InChIKeyLWSWXCUNGFUKNG-UHFFFAOYSA-N
XLogP1.85
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500150.18
LogP ≤ 51.85
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

Analyze bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate 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

1,3-difluorobenzene;ethyl formate
CID 159397616
lithium;ethyl formate;hydroxide
CID 174914217
ethylbenzene;ethyl formate
CID 123765960
ethyl formate;phenoxybenzene
CID 174262860
aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate
CID 174349265
calcium;ethyl formate;dichloride
CID 174827324
ethyl formate;methanol
CID 87496134
benzene;ethyl formate;hexane
CID 174516093
benzoic acid;ethyl formate
CID 158867459
benzo[g][1,4]benzodioxine;ethyl formate
CID 161278723
ethyl formate;2-fluoro-1H-pyrrole
CID 174734969
acetic acid;ethyl formate;toluene
CID 160542661

Frequently Asked Questions

What is the IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate?
The IUPAC name of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate (CID 174645467) is bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate.
What is the SMILES notation for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate?
The canonical SMILES for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate is CCOC=O.c1cc2cc-2c1.
What is the InChIKey of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate?
The InChIKey is LWSWXCUNGFUKNG-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H4.C3H6O2/c1-2-5-4-6(5)3-1;1-2-5-3-4/h1-4H;3H,2H2,1H3.
What are the key properties of bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate?
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate has a molecular weight of 150.18 g/mol, XLogP of 1.85, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate is sourced from PubChem (CID 174645467), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).