(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid

C10H7ClN4O2 — CID 82366571

IUPAC(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN4O2/c11-7-1-3-8(4-2-7)15-9(12-13-14-15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+
InChIKeyAZPMBBSFTJSTLC-AATRIKPKSA-N
MW250.65 g/mol
LogP1.41
Rot. Bonds3

About (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid

(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid (PubChem CID 82366571) has the molecular formula C10H7ClN4O2 and a molecular weight of 250.65 g/mol. Its IUPAC name is (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
PubChem CID82366571
Molecular FormulaC10H7ClN4O2
Molecular Weight250.65 g/mol
Exact Mass250.03
IUPAC Name(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C10H7ClN4O2/c11-7-1-3-8(4-2-7)15-9(12-13-14-15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+
InChIKeyAZPMBBSFTJSTLC-AATRIKPKSA-N
XLogP1.41
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500250.65
LogP ≤ 51.41
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

(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366486
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366492
(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366497
(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366534
[2-[2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenylamino]phenyl]-phenylmethanone
CID 2729156
[2-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]phenyl]-phenylmethanone
CID 10363707
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
1-[3-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]phenyl]ethanone
CID 20786923
methyl 2-[[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]amino]benzoate
CID 10043795
4-bromo-N-[(Z)-2-[1-(4-chlorophenyl)tetrazol-5-yl]ethenyl]aniline
CID 5366938
N-[(Z)-2-[1-(4-bromophenyl)tetrazol-5-yl]ethenyl]-4-chloroaniline
CID 20786906

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid (CID 82366571) is (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is AZPMBBSFTJSTLC-AATRIKPKSA-N. The full InChI is InChI=1S/C10H7ClN4O2/c11-7-1-3-8(4-2-7)15-9(12-13-14-15)5-6-10(16)17/h1-6H,(H,16,17)/b6-5+.
What are the key properties of (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
(E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 250.65 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82366571), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).