ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen

C4H8N4O2 — CID 155716466

IUPACethyl 2H-tetrazole-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1nn[nH]n1.[H][H]
InChIInChI=1S/C4H6N4O2.H2/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8);1H
InChIKeyXEXAOZFBYISJIP-UHFFFAOYSA-N
MW144.13 g/mol
LogP-0.38
Rot. Bonds2

About ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen

ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen (PubChem CID 155716466) has the molecular formula C4H8N4O2 and a molecular weight of 144.13 g/mol. Its IUPAC name is ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen.

Molecular Properties

Compound Nameethyl 2H-tetrazole-5-carboxylate;molecular hydrogen
PubChem CID155716466
Molecular FormulaC4H8N4O2
Molecular Weight144.13 g/mol
Exact Mass144.06
IUPAC Nameethyl 2H-tetrazole-5-carboxylate;molecular hydrogen
SMILESCCOC(=O)c1nn[nH]n1.[H][H]
InChIInChI=1S/C4H6N4O2.H2/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8);1H
InChIKeyXEXAOZFBYISJIP-UHFFFAOYSA-N
XLogP-0.38
TPSA80.76 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500144.13
LogP ≤ 5-0.38
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

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CID 59485974
ethyl 2-methyl-2-(2H-tetrazol-5-yl)propanoate
CID 10797568
2-(2H-tetrazol-5-yl)prop-2-enamide
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ethyl 5-propyl-1H-1,2,4-triazole-3-carboxylate
CID 63356019
ethyl 1,3,5-triazine-2-carboxylate
CID 23260906
ethyl 5-(2-aminoethyl)-1H-1,2,4-triazole-3-carboxylate
CID 10513155
ethyl 1H-pyrazole-4-carboxylate;molecular hydrogen
CID 164534260
tetraethyl 1,4-dihydropyrazine-2,3,5,6-tetracarboxylate
CID 154144676
ethyl 5-amino-3-(2H-tetrazol-5-yl)pyridine-2-carboxylate
CID 170434323
5-ethoxycarbonyl-2H-triazole-4-carboxylic acid
CID 12998518
ethyl 2-chloro-5-[[2-cyano-2-(2H-tetrazol-5-yl)ethenyl]amino]-4-fluorobenzoate
CID 169343691
ethyl 1H-imidazole-5-carboxylate;molecular hydrogen
CID 164601521

Frequently Asked Questions

What is the IUPAC name of ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen?
The IUPAC name of ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen (CID 155716466) is ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen.
What is the SMILES notation for ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen?
The canonical SMILES for ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen is CCOC(=O)c1nn[nH]n1.[H][H].
What is the InChIKey of ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen?
The InChIKey is XEXAOZFBYISJIP-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N4O2.H2/c1-2-10-4(9)3-5-7-8-6-3;/h2H2,1H3,(H,5,6,7,8);1H.
What are the key properties of ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen?
ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen has a molecular weight of 144.13 g/mol, XLogP of -0.38, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 2H-tetrazole-5-carboxylate;molecular hydrogen is sourced from PubChem (CID 155716466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).