butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile

C17H22N2O2 — CID 67703543

IUPACbutyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile
SMILESCCCCOC(=O)c1cc2ccc1-2.N#CC1CCNCC1
InChIInChI=1S/C11H12O2.C6H10N2/c1-2-3-6-13-11(12)10-7-8-4-5-9(8)10;7-5-6-1-3-8-4-2-6/h4-5,7H,2-3,6H2,1H3;6,8H,1-4H2
InChIKeyUMSOYONNUXQZFA-UHFFFAOYSA-N
MW286.38 g/mol
LogP3.13
Rot. Bonds4

About butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile

butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile (PubChem CID 67703543) has the molecular formula C17H22N2O2 and a molecular weight of 286.38 g/mol. Its IUPAC name is butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile.

Molecular Properties

Compound Namebutyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile
PubChem CID67703543
Molecular FormulaC17H22N2O2
Molecular Weight286.38 g/mol
Exact Mass286.17
IUPAC Namebutyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile
SMILESCCCCOC(=O)c1cc2ccc1-2.N#CC1CCNCC1
InChIInChI=1S/C11H12O2.C6H10N2/c1-2-3-6-13-11(12)10-7-8-4-5-9(8)10;7-5-6-1-3-8-4-2-6/h4-5,7H,2-3,6H2,1H3;6,8H,1-4H2
InChIKeyUMSOYONNUXQZFA-UHFFFAOYSA-N
XLogP3.13
TPSA62.12 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.38
LogP ≤ 53.13
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile with MolForge

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Related Compounds

butyl 5-(bromomethyl)-2-phenylbenzoate
CID 54057379
butyl 2-(1-cyanoethyl)-5-piperazin-1-ylbenzoate
CID 70259207
didecyl 6-[3,5-bis[[1,3-bis(decoxycarbonyl)azulen-6-yl]oxy]phenoxy]azulene-1,3-dicarboxylate
CID 101271590
ditetradecyl 4-[3,4-bis(tetradecoxycarbonyl)phenyl]-2-hydroxybenzene-1,3-dicarboxylate
CID 54102865
butyl 4-[4-[(2S)-6-azaspiro[2.5]octan-2-yl]phenyl]-3-methylbenzoate
CID 146504655
dibutyl benzene-1,2-dicarboxylate
CID 69108201
2-butoxycarbonylbenzoic acid;hydrate
CID 141267368
hexyl 5-amino-2-(4-amino-2-hexoxycarbonylphenyl)benzoate
CID 100954905
butyl 2-cyanobenzoate
CID 67812258
butyl 2,4,5-trihydroxybenzoate
CID 139941755
dibutyl 2,5-dihydroxybenzene-1,4-dicarboxylate
CID 11109672
benzene;dibutyl benzene-1,2-dicarboxylate
CID 19818080

Frequently Asked Questions

What is the IUPAC name of butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile?
The IUPAC name of butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile (CID 67703543) is butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile.
What is the SMILES notation for butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile?
The canonical SMILES for butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile is CCCCOC(=O)c1cc2ccc1-2.N#CC1CCNCC1.
What is the InChIKey of butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile?
The InChIKey is UMSOYONNUXQZFA-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12O2.C6H10N2/c1-2-3-6-13-11(12)10-7-8-4-5-9(8)10;7-5-6-1-3-8-4-2-6/h4-5,7H,2-3,6H2,1H3;6,8H,1-4H2.
What are the key properties of butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile?
butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile has a molecular weight of 286.38 g/mol, XLogP of 3.13, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for butyl bicyclo[2.2.0]hexa-1,3,5-triene-2-carboxylate;piperidine-4-carbonitrile is sourced from PubChem (CID 67703543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).