(Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid

C6H8N4O3 — CID 118872186

IUPAC(Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid
SMILESCCn1nnn(/C=C\C(=O)O)c1=O
InChIInChI=1S/C6H8N4O3/c1-2-9-6(13)10(8-7-9)4-3-5(11)12/h3-4H,2H2,1H3,(H,11,12)/b4-3-
InChIKeyKMCGZYSEYGSMIE-ARJAWSKDSA-N
MW184.16 g/mol
LogP-0.99
Rot. Bonds3

About (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid

(Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid (PubChem CID 118872186) has the molecular formula C6H8N4O3 and a molecular weight of 184.16 g/mol. Its IUPAC name is (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid.

Molecular Properties

Compound Name(Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid
PubChem CID118872186
Molecular FormulaC6H8N4O3
Molecular Weight184.16 g/mol
Exact Mass184.06
IUPAC Name(Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid
SMILESCCn1nnn(/C=C\C(=O)O)c1=O
InChIInChI=1S/C6H8N4O3/c1-2-9-6(13)10(8-7-9)4-3-5(11)12/h3-4H,2H2,1H3,(H,11,12)/b4-3-
InChIKeyKMCGZYSEYGSMIE-ARJAWSKDSA-N
XLogP-0.99
TPSA90.01 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.16
LogP ≤ 5-0.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid?
The IUPAC name of (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid (CID 118872186) is (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid.
What is the SMILES notation for (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid?
The canonical SMILES for (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid is CCn1nnn(/C=C\C(=O)O)c1=O.
What is the InChIKey of (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid?
The InChIKey is KMCGZYSEYGSMIE-ARJAWSKDSA-N. The full InChI is InChI=1S/C6H8N4O3/c1-2-9-6(13)10(8-7-9)4-3-5(11)12/h3-4H,2H2,1H3,(H,11,12)/b4-3-.
What are the key properties of (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid?
(Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid has a molecular weight of 184.16 g/mol, XLogP of -0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-3-(4-ethyl-5-oxotetrazol-1-yl)prop-2-enoic acid is sourced from PubChem (CID 118872186), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).