ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate

C14H16N4O3 — CID 104772435

IUPACethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC1CCOc2ccccc21
InChIInChI=1S/C14H16N4O3/c1-2-20-14(19)13-15-16-17-18(13)9-10-7-8-21-12-6-4-3-5-11(10)12/h3-6,10H,2,7-9H2,1H3
InChIKeyDJNXRJQJBVCKJN-UHFFFAOYSA-N
MW288.31 g/mol
LogP1.42
Rot. Bonds4

About ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate

ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate (PubChem CID 104772435) has the molecular formula C14H16N4O3 and a molecular weight of 288.31 g/mol. Its IUPAC name is ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate.

Molecular Properties

Compound Nameethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate
PubChem CID104772435
Molecular FormulaC14H16N4O3
Molecular Weight288.31 g/mol
Exact Mass288.12
IUPAC Nameethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate
SMILESCCOC(=O)c1nnnn1CC1CCOc2ccccc21
InChIInChI=1S/C14H16N4O3/c1-2-20-14(19)13-15-16-17-18(13)9-10-7-8-21-12-6-4-3-5-11(10)12/h3-6,10H,2,7-9H2,1H3
InChIKeyDJNXRJQJBVCKJN-UHFFFAOYSA-N
XLogP1.42
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 ≤ 51.42
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

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Related Compounds

ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrrole-2-carboxylate
CID 102604479
1-(3,4-dihydro-2H-chromen-4-ylmethyl)-3,5-dimethylpyrazol-4-amine
CID 104768444
ethyl 2-[3,4-dihydro-2H-chromen-4-ylmethyl(ethyl)amino]acetate
CID 115882041
ethyl 1-[2-(2,3-dihydro-1-benzofuran-5-yl)ethyl]tetrazole-5-carboxylate
CID 79309313
ethyl 2-(3,4-dihydro-2H-chromen-4-ylamino)-2-oxoacetate
CID 62365066
[2-(3,4-dihydro-2H-chromen-4-ylmethyl)pyrazol-3-yl]methanamine
CID 113451475
ethyl 2-(3,4-dihydro-2H-chromen-4-ylmethylamino)propanoate
CID 115628852
methyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)-1,2,4-triazole-3-carboxylate
CID 104768768
ethyl 1-[(5-methyl-2,3-dihydro-1-benzofuran-2-yl)methyl]tetrazole-5-carboxylate
CID 79309080
2-[1-(3,4-dihydro-2H-chromen-4-ylmethyl)triazol-4-yl]propan-2-amine
CID 104770992
ethyl 4-(4-oxo-8-oxa-3-azatricyclo[7.4.0.02,5]trideca-1(13),9,11-trien-3-yl)benzoate
CID 42628300
3,4-dihydro-2H-chromen-4-ylmethyl 1,3-dimethylpyrazole-4-carboxylate
CID 86793572

Frequently Asked Questions

What is the IUPAC name of ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate?
The IUPAC name of ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate (CID 104772435) is ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate.
What is the SMILES notation for ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate?
The canonical SMILES for ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate is CCOC(=O)c1nnnn1CC1CCOc2ccccc21.
What is the InChIKey of ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate?
The InChIKey is DJNXRJQJBVCKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16N4O3/c1-2-20-14(19)13-15-16-17-18(13)9-10-7-8-21-12-6-4-3-5-11(10)12/h3-6,10H,2,7-9H2,1H3.
What are the key properties of ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate?
ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate has a molecular weight of 288.31 g/mol, XLogP of 1.42, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 1-(3,4-dihydro-2H-chromen-4-ylmethyl)tetrazole-5-carboxylate is sourced from PubChem (CID 104772435), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).