azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate

C12H19NO2 — CID 175267221

IUPACazane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate
SMILESCCOC(=O)CC.N.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C5H10O2.H3N/c1-2-6-4-7(3-1)5-6;1-3-5(6)7-4-2;/h1-4H,5H2;3-4H2,1-2H3;1H3
InChIKeyHCNMIOYNQHXFFK-UHFFFAOYSA-N
MW209.29 g/mol
LogP2.71
Rot. Bonds2

About azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate

azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate (PubChem CID 175267221) has the molecular formula C12H19NO2 and a molecular weight of 209.29 g/mol. Its IUPAC name is azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate.

Molecular Properties

Compound Nameazane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate
PubChem CID175267221
Molecular FormulaC12H19NO2
Molecular Weight209.29 g/mol
Exact Mass209.14
IUPAC Nameazane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate
SMILESCCOC(=O)CC.N.c1cc2cc(c1)C2
InChIInChI=1S/C7H6.C5H10O2.H3N/c1-2-6-4-7(3-1)5-6;1-3-5(6)7-4-2;/h1-4H,5H2;3-4H2,1-2H3;1H3
InChIKeyHCNMIOYNQHXFFK-UHFFFAOYSA-N
XLogP2.71
TPSA61.30 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500209.29
LogP ≤ 52.71
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

bicyclo[3.1.0]hexa-1(6),2,4-triene;ethyl propanoate
CID 68972161
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ethyl 3-[3-(3-ethoxy-3-oxopropyl)phenyl]propanoate
CID 69039070
ethyl propanoate;titanium(4+);tetrachloride
CID 173205872
calcium;ethyl propanoate;hydride
CID 173132885
ethyl propanoate;tin(2+);dichloride
CID 171374953
ethyl butanoate;ethyl propanoate
CID 159309203
ethyl propanoate;pyrimidin-2-amine
CID 175262860
ethyl 4-[3-(4-ethoxy-4-oxobutyl)phenyl]butanoate
CID 86073242
hexaethyl tetracyclo[19.3.1.15,9.113,17]heptacosa-1(25),5(27),6,8,13,15,17(26),21,23-nonaene-3,3,11,11,19,19-hexacarboxylate
CID 15782308
ethyl 3-amino-3-(2,6-difluorophenyl)propanoate
CID 43147915

Frequently Asked Questions

What is the IUPAC name of azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate?
The IUPAC name of azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate (CID 175267221) is azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate.
What is the SMILES notation for azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate?
The canonical SMILES for azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate is CCOC(=O)CC.N.c1cc2cc(c1)C2.
What is the InChIKey of azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate?
The InChIKey is HCNMIOYNQHXFFK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6.C5H10O2.H3N/c1-2-6-4-7(3-1)5-6;1-3-5(6)7-4-2;/h1-4H,5H2;3-4H2,1-2H3;1H3.
What are the key properties of azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate?
azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate has a molecular weight of 209.29 g/mol, XLogP of 2.71, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for azane;bicyclo[3.1.1]hepta-1(6),2,4-triene;ethyl propanoate is sourced from PubChem (CID 175267221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).