ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate

C14H16N2O3 — CID 141412078

IUPACethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC2OC2C)c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-3-18-14(17)13-10-6-4-5-7-11(10)16(15-13)8-12-9(2)19-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyXOECWMUOGOOGGO-UHFFFAOYSA-N
MW260.29 g/mol
LogP2.00
Rot. Bonds4

About ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate

ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate (PubChem CID 141412078) has the molecular formula C14H16N2O3 and a molecular weight of 260.29 g/mol. Its IUPAC name is ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate
PubChem CID141412078
Molecular FormulaC14H16N2O3
Molecular Weight260.29 g/mol
Exact Mass260.12
IUPAC Nameethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate
SMILESCCOC(=O)c1nn(CC2OC2C)c2ccccc12
InChIInChI=1S/C14H16N2O3/c1-3-18-14(17)13-10-6-4-5-7-11(10)16(15-13)8-12-9(2)19-12/h4-7,9,12H,3,8H2,1-2H3
InChIKeyXOECWMUOGOOGGO-UHFFFAOYSA-N
XLogP2.00
TPSA56.65 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.29
LogP ≤ 52.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate?
The IUPAC name of ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate (CID 141412078) is ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate.
What is the SMILES notation for ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate?
The canonical SMILES for ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate is CCOC(=O)c1nn(CC2OC2C)c2ccccc12.
What is the InChIKey of ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate?
The InChIKey is XOECWMUOGOOGGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N2O3/c1-3-18-14(17)13-10-6-4-5-7-11(10)16(15-13)8-12-9(2)19-12/h4-7,9,12H,3,8H2,1-2H3.
What are the key properties of ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate?
ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate has a molecular weight of 260.29 g/mol, XLogP of 2.00, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(3-methyloxiran-2-yl)methyl]indazole-3-carboxylate is sourced from PubChem (CID 141412078), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).