tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one

C16H30N2O3 — CID 144505444

IUPACtert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
SMILESCC.CC(C)(C)OC=O.CCn1[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C9H14N2O.C5H10O2.C2H6/c1-2-11-8-6-4-3-5-7(8)9(12)10-11;1-5(2,3)7-4-6;1-2/h2-6H2,1H3,(H,10,12);4H,1-3H3;1-2H3
InChIKeyGRDABUYPLNMWNR-UHFFFAOYSA-N
MW298.43 g/mol
LogP3.06
Rot. Bonds2

About tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one

tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one (PubChem CID 144505444) has the molecular formula C16H30N2O3 and a molecular weight of 298.43 g/mol. Its IUPAC name is tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one.

Molecular Properties

Compound Nametert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
PubChem CID144505444
Molecular FormulaC16H30N2O3
Molecular Weight298.43 g/mol
Exact Mass298.23
IUPAC Nametert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one
SMILESCC.CC(C)(C)OC=O.CCn1[nH]c(=O)c2c1CCCC2
InChIInChI=1S/C9H14N2O.C5H10O2.C2H6/c1-2-11-8-6-4-3-5-7(8)9(12)10-11;1-5(2,3)7-4-6;1-2/h2-6H2,1H3,(H,10,12);4H,1-3H3;1-2H3
InChIKeyGRDABUYPLNMWNR-UHFFFAOYSA-N
XLogP3.06
TPSA64.09 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.43
LogP ≤ 53.06
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
The IUPAC name of tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one (CID 144505444) is tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one.
What is the SMILES notation for tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
The canonical SMILES for tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one is CC.CC(C)(C)OC=O.CCn1[nH]c(=O)c2c1CCCC2.
What is the InChIKey of tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
The InChIKey is GRDABUYPLNMWNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N2O.C5H10O2.C2H6/c1-2-11-8-6-4-3-5-7(8)9(12)10-11;1-5(2,3)7-4-6;1-2/h2-6H2,1H3,(H,10,12);4H,1-3H3;1-2H3.
What are the key properties of tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one?
tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one has a molecular weight of 298.43 g/mol, XLogP of 3.06, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl formate;ethane;1-ethyl-4,5,6,7-tetrahydro-2H-indazol-3-one is sourced from PubChem (CID 144505444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).