aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate

C15H17NO2 — CID 174349265

IUPACaniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate
SMILESCCOC=O.Nc1ccccc1.c1cc2ccc1-2
InChIInChI=1S/C6H7N.C6H4.C3H6O2/c7-6-4-2-1-3-5-6;1-2-6-4-3-5(1)6;1-2-5-3-4/h1-5H,7H2;1-4H;3H,2H2,1H3
InChIKeyYBRPIXHWNZKLQK-UHFFFAOYSA-N
MW243.31 g/mol
LogP3.12
Rot. Bonds2

About aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate

aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate (PubChem CID 174349265) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate.

Molecular Properties

Compound Nameaniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate
PubChem CID174349265
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Nameaniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate
SMILESCCOC=O.Nc1ccccc1.c1cc2ccc1-2
InChIInChI=1S/C6H7N.C6H4.C3H6O2/c7-6-4-2-1-3-5-6;1-2-6-4-3-5(1)6;1-2-5-3-4/h1-5H,7H2;1-4H;3H,2H2,1H3
InChIKeyYBRPIXHWNZKLQK-UHFFFAOYSA-N
XLogP3.12
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 53.12
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze aniline;bicyclo[2.2.0]hexa-1,3,5-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

ethylbenzene;ethyl formate
CID 123765960
ethyl formate;phenoxybenzene
CID 174262860
acetic acid;ethyl formate;toluene
CID 160542661
bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl formate
CID 174645467
bromomethylbenzene;ethyl formate
CID 160682480
benzoic acid;ethyl formate
CID 158867459
ethyl formate;2-methylbutan-2-ylbenzene
CID 174608198
benzene;ethyl formate;hexane
CID 174516093
ethyl formate;1H-pyrrol-3-amine;hydrochloride
CID 174584335
benzoic acid;ethyl formate;propanoic acid
CID 158740567
lithium;ethyl formate;hydroxide
CID 174914217
ethyl formate;1-phenylpiperidine
CID 174893706

Frequently Asked Questions

What is the IUPAC name of aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate?
The IUPAC name of aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate (CID 174349265) is aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate.
What is the SMILES notation for aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate?
The canonical SMILES for aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate is CCOC=O.Nc1ccccc1.c1cc2ccc1-2.
What is the InChIKey of aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate?
The InChIKey is YBRPIXHWNZKLQK-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C6H4.C3H6O2/c7-6-4-2-1-3-5-6;1-2-6-4-3-5(1)6;1-2-5-3-4/h1-5H,7H2;1-4H;3H,2H2,1H3.
What are the key properties of aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate?
aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate has a molecular weight of 243.31 g/mol, XLogP of 3.12, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;bicyclo[2.2.0]hexa-1,3,5-triene;ethyl formate is sourced from PubChem (CID 174349265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).