ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate

C14H16N4O3 — CID 79309080

IUPACethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C14H16N4O3/c1-3-20-14(19)13-15-16-17-18(13)8-11-7-10-6-9(2)4-5-12(10)21-11/h4-6,11H,3,7-8H2,1-2H3
InChIKeyRDCTUTPNCDWHHK-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.16
Rot. Bonds4

About ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate

ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate (PubChem CID 79309080) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate
PubChem CID79309080
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC1Cc2cc(C)ccc2O1
InChIInChI=1S/C14H16N4O3/c1-3-20-14(19)13-15-16-17-18(13)8-11-7-10-6-9(2)4-5-12(10)21-11/h4-6,11H,3,7-8H2,1-2H3
InChIKeyRDCTUTPNCDWHHK-UHFFFAOYSA-N
XLogP1.16
TPSA79.13 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.31
LogP ≤ 51.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Frequently Asked Questions

What is the IUPAC name of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate (CID 79309080) is ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC1Cc2cc(C)ccc2O1.
What is the InChIKey of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate?
The InChIKey is RDCTUTPNCDWHHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-3-20-14(19)13-15-16-17-18(13)8-11-7-10-6-9(2)4-5-12(10)21-11/h4-6,11H,3,7-8H2,1-2H3.
What are the key properties of ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate?
ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.16, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate is sourced from PubChem (CID 79309080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).