2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid

C11H8N4O4 — CID 82366567

IUPAC2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccccc1C(=O)O
InChIInChI=1S/C11H8N4O4/c16-10(17)6-5-9-12-13-14-15(9)8-4-2-1-3-7(8)11(18)19/h1-6H,(H,16,17)(H,18,19)/b6-5+
InChIKeyNTGZFCKFDCSWSA-AATRIKPKSA-N
MW260.21 g/mol
LogP0.46
Rot. Bonds4

About 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid

2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid (PubChem CID 82366567) has the molecular formula C11H8N4O4 and a molecular weight of 260.21 g/mol. Its IUPAC name is 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid.

Molecular Properties

Compound Name2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
PubChem CID82366567
Molecular FormulaC11H8N4O4
Molecular Weight260.21 g/mol
Exact Mass260.05
IUPAC Name2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccccc1C(=O)O
InChIInChI=1S/C11H8N4O4/c16-10(17)6-5-9-12-13-14-15(9)8-4-2-1-3-7(8)11(18)19/h1-6H,(H,16,17)(H,18,19)/b6-5+
InChIKeyNTGZFCKFDCSWSA-AATRIKPKSA-N
XLogP0.46
TPSA118.20 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500260.21
LogP ≤ 50.46
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366497
2-[5-(methylamino)tetrazol-1-yl]benzoic acid
CID 21397871
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366571
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366486
(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366534
2-[2-[1-(4-phenylphenyl)tetrazol-5-yl]ethenylamino]benzoic acid
CID 74520995
2-(4-methyl-5-oxotetrazol-1-yl)benzoic acid
CID 91482635
3-(5-ethyltetrazol-1-yl)-2-methylbenzoic acid
CID 62947580
1-phenyl-5-(2-pyrrolidin-1-ylethenyl)tetrazole
CID 2825325
2-[5-(carboxymethyl)-4-chlorotriazol-1-yl]benzoic acid
CID 82362293
3-(5-tert-butyltetrazol-1-yl)-2-methylbenzoic acid
CID 55152859

Frequently Asked Questions

What is the IUPAC name of 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid?
The IUPAC name of 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid (CID 82366567) is 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid.
What is the SMILES notation for 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid?
The canonical SMILES for 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid is O=C(O)/C=C/c1nnnn1-c1ccccc1C(=O)O.
What is the InChIKey of 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid?
The InChIKey is NTGZFCKFDCSWSA-AATRIKPKSA-N. The full InChI is InChI=1S/C11H8N4O4/c16-10(17)6-5-9-12-13-14-15(9)8-4-2-1-3-7(8)11(18)19/h1-6H,(H,16,17)(H,18,19)/b6-5+.
What are the key properties of 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid?
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid has a molecular weight of 260.21 g/mol, XLogP of 0.46, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid is sourced from PubChem (CID 82366567), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).