(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid

C12H10N4O3 — CID 82366534

IUPAC(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESCC(=O)c1cccc(-n2nnnc2/C=C/C(=O)O)c1
InChIInChI=1S/C12H10N4O3/c1-8(17)9-3-2-4-10(7-9)16-11(13-14-15-16)5-6-12(18)19/h2-7H,1H3,(H,18,19)/b6-5+
InChIKeyAPXOISNGZPGBLE-AATRIKPKSA-N
MW258.24 g/mol
LogP0.96
Rot. Bonds4

About (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid

(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid (PubChem CID 82366534) has the molecular formula C12H10N4O3 and a molecular weight of 258.24 g/mol. Its IUPAC name is (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
PubChem CID82366534
Molecular FormulaC12H10N4O3
Molecular Weight258.24 g/mol
Exact Mass258.08
IUPAC Name(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESCC(=O)c1cccc(-n2nnnc2/C=C/C(=O)O)c1
InChIInChI=1S/C12H10N4O3/c1-8(17)9-3-2-4-10(7-9)16-11(13-14-15-16)5-6-12(18)19/h2-7H,1H3,(H,18,19)/b6-5+
InChIKeyAPXOISNGZPGBLE-AATRIKPKSA-N
XLogP0.96
TPSA97.97 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500258.24
LogP ≤ 50.96
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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Related Compounds

(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366492
1-[3-[2-(1-phenyltetrazol-5-yl)ethenylamino]phenyl]ethanone
CID 4592804
(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366486
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366571
1-[3-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
CID 20786923
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
1-[3-[[(E)-2-[1-(4-methoxyphenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
CID 6031982
5-(2,2-diphenylethenyl)-1-(3-methylphenyl)tetrazole
CID 122207425
(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366497
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
3-[3-(benzotriazol-1-yl)phenyl]prop-2-enoic acid
CID 77013865
1-[3-(5-propan-2-ylpyrazol-1-yl)phenyl]ethanone
CID 84792242

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid (CID 82366534) is (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid is CC(=O)c1cccc(-n2nnnc2/C=C/C(=O)O)c1.
What is the InChIKey of (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is APXOISNGZPGBLE-AATRIKPKSA-N. The full InChI is InChI=1S/C12H10N4O3/c1-8(17)9-3-2-4-10(7-9)16-11(13-14-15-16)5-6-12(18)19/h2-7H,1H3,(H,18,19)/b6-5+.
What are the key properties of (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid?
(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 258.24 g/mol, XLogP of 0.96, 4 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82366534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).