2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid

C11H9ClN4O2 — CID 144719815

IUPAC2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1nnc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C11H9ClN4O2/c1-7(11(17)18)6-16-14-10(13-15-16)8-3-2-4-9(12)5-8/h2-5H,1,6H2,(H,17,18)
InChIKeyXRLIEIZNZSKVCE-UHFFFAOYSA-N
MW264.67 g/mol
LogP1.63
Rot. Bonds4

About 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid

2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid (PubChem CID 144719815) has the molecular formula C11H9ClN4O2 and a molecular weight of 264.67 g/mol. Its IUPAC name is 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid.

Molecular Properties

Compound Name2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid
PubChem CID144719815
Molecular FormulaC11H9ClN4O2
Molecular Weight264.67 g/mol
Exact Mass264.04
IUPAC Name2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid
SMILESC=C(Cn1nnc(-c2cccc(Cl)c2)n1)C(=O)O
InChIInChI=1S/C11H9ClN4O2/c1-7(11(17)18)6-16-14-10(13-15-16)8-3-2-4-9(12)5-8/h2-5H,1,6H2,(H,17,18)
InChIKeyXRLIEIZNZSKVCE-UHFFFAOYSA-N
XLogP1.63
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.67
LogP ≤ 51.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

2-[5-[3-[2-(carboxymethyl)tetrazol-5-yl]phenyl]tetrazol-2-yl]acetic acid
CID 132537677
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(2R)-3-methylbutan-2-yl]acetamide
CID 7490582
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(1R)-1-phenylethyl]acetamide
CID 7490847
2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(2,4-dimethylphenyl)ethanone
CID 7490677
N-benzyl-2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-propan-2-ylacetamide
CID 7490632
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[(2S)-4-phenylbutan-2-yl]acetamide
CID 7490784
ethyl N-[2-[5-(3-chlorophenyl)tetrazol-2-yl]acetyl]carbamate
CID 7490658
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-methyl-N-[2-oxo-2-(propylamino)ethyl]acetamide
CID 9487356
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-[3-(N-methylanilino)propyl]acetamide
CID 43033026
2-[5-(3-chlorophenyl)tetrazol-2-yl]-1-(4-methyl-3-nitrophenyl)ethanone
CID 7490603
2-[5-(3-chlorophenyl)tetrazol-2-yl]-N-(1-cyanocyclopentyl)acetamide
CID 7490896
2-(5-phenyltetrazol-2-yl)acetic acid
CID 1086563

Frequently Asked Questions

What is the IUPAC name of 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid?
The IUPAC name of 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid (CID 144719815) is 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid.
What is the SMILES notation for 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid?
The canonical SMILES for 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid is C=C(Cn1nnc(-c2cccc(Cl)c2)n1)C(=O)O.
What is the InChIKey of 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid?
The InChIKey is XRLIEIZNZSKVCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9ClN4O2/c1-7(11(17)18)6-16-14-10(13-15-16)8-3-2-4-9(12)5-8/h2-5H,1,6H2,(H,17,18).
What are the key properties of 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid?
2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid has a molecular weight of 264.67 g/mol, XLogP of 1.63, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[5-(3-chlorophenyl)tetrazol-2-yl]methyl]prop-2-enoic acid is sourced from PubChem (CID 144719815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).