2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

C10H8N4O4 — CID 139345085

IUPAC2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Oc1nn[nH]n1
InChIInChI=1S/C10H8N4O4/c15-7-3-1-6(5-8(7)16)2-4-9(17)18-10-11-13-14-12-10/h1-5,15-16H,(H,11,12,13,14)/b4-2+
InChIKeyFKKWWLJVMJBERU-DUXPYHPUSA-N
MW248.20 g/mol
LogP0.23
Rot. Bonds3

About 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate

2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (PubChem CID 139345085) has the molecular formula C10H8N4O4 and a molecular weight of 248.20 g/mol. Its IUPAC name is 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.

Molecular Properties

Compound Name2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
PubChem CID139345085
Molecular FormulaC10H8N4O4
Molecular Weight248.20 g/mol
Exact Mass248.05
IUPAC Name2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
SMILESO=C(/C=C/c1ccc(O)c(O)c1)Oc1nn[nH]n1
InChIInChI=1S/C10H8N4O4/c15-7-3-1-6(5-8(7)16)2-4-9(17)18-10-11-13-14-12-10/h1-5,15-16H,(H,11,12,13,14)/b4-2+
InChIKeyFKKWWLJVMJBERU-DUXPYHPUSA-N
XLogP0.23
TPSA121.22 Ų
H-Bond Donors3
H-Bond Acceptors7
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.20
LogP ≤ 50.23
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'catechol_A(92)', 'substructure': 'N/A'}, {'alert_name': 'catechol', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

tert-butyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 44571369
2-methoxyethyl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 138530546
[3-(3,4-dihydroxyphenyl)-2-oxopropyl] (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 6438779
(2-phenylacetyl) (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162739375
(E)-3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 689043
2-[(Z)-3-(3,4-dihydroxyphenyl)prop-2-enoyl]oxypropanedioic acid
CID 132917520
9H-carbazol-3-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 142723697
[3-(3,4-dihydroxyphenyl)-1,1-dihydroxypropan-2-yl] 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 54035386
CID 175319844
CID 175319844
acetic acid;3-(3,4-dihydroxyphenyl)prop-2-enoic acid
CID 159549195
3-(3,4-dihydroxyphenyl)prop-2-enethioic S-acid
CID 78183914
tricosyl 3-(3,4-dihydroxyphenyl)prop-2-enoate
CID 162975742

Frequently Asked Questions

What is the IUPAC name of 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The IUPAC name of 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate (CID 139345085) is 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate.
What is the SMILES notation for 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The canonical SMILES for 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is O=C(/C=C/c1ccc(O)c(O)c1)Oc1nn[nH]n1.
What is the InChIKey of 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
The InChIKey is FKKWWLJVMJBERU-DUXPYHPUSA-N. The full InChI is InChI=1S/C10H8N4O4/c15-7-3-1-6(5-8(7)16)2-4-9(17)18-10-11-13-14-12-10/h1-5,15-16H,(H,11,12,13,14)/b4-2+.
What are the key properties of 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate?
2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate has a molecular weight of 248.20 g/mol, XLogP of 0.23, 3 rotatable bonds, 3 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2H-tetrazol-5-yl (E)-3-(3,4-dihydroxyphenyl)prop-2-enoate is sourced from PubChem (CID 139345085), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).