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

C10H6Cl2N4O2 — CID 82366486

IUPAC(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H6Cl2N4O2/c11-7-2-1-6(5-8(7)12)16-9(13-14-15-16)3-4-10(17)18/h1-5H,(H,17,18)/b4-3+
InChIKeyLYAPWBRLUHFZAP-ONEGZZNKSA-N
MW285.09 g/mol
LogP2.07
Rot. Bonds3

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

(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid (PubChem CID 82366486) has the molecular formula C10H6Cl2N4O2 and a molecular weight of 285.09 g/mol. Its IUPAC name is (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
PubChem CID82366486
Molecular FormulaC10H6Cl2N4O2
Molecular Weight285.09 g/mol
Exact Mass283.99
IUPAC Name(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid
SMILESO=C(O)/C=C/c1nnnn1-c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C10H6Cl2N4O2/c11-7-2-1-6(5-8(7)12)16-9(13-14-15-16)3-4-10(17)18/h1-5H,(H,17,18)/b4-3+
InChIKeyLYAPWBRLUHFZAP-ONEGZZNKSA-N
XLogP2.07
TPSA80.90 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.09
LogP ≤ 52.07
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-(4-chlorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366571
(E)-3-[1-(3,4-dimethylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366492
(E)-3-[1-(4-pyrrolidin-1-ylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366557
(E)-3-[1-(3-acetylphenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366534
2-[5-[(E)-2-carboxyethenyl]tetrazol-1-yl]benzoic acid
CID 82366567
(E)-3-[1-(2-fluorophenyl)tetrazol-5-yl]prop-2-enoic acid
CID 82366497
(E)-3-[4-(5-ethyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290745
(E)-3-[4-(5-cyclopropyltetrazol-1-yl)phenyl]prop-2-enoic acid
CID 113290743
1-[(E)-2-[1-(3,4-dichlorophenyl)tetrazol-5-yl]ethenyl]-4-[3-(trifluoromethyl)phenyl]piperazine
CID 6261307
4-(5-tert-butyltetrazol-1-yl)-2-chlorobenzoic acid
CID 62075853
3-(3,4-dichlorophenyl)benzotriazole-5-carboxylic acid
CID 82784404
5-(2-chlorophenyl)-1-(3,4-dichlorophenyl)tetrazole
CID 829537

Frequently Asked Questions

What is the IUPAC name of (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The IUPAC name of (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid (CID 82366486) is (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid is O=C(O)/C=C/c1nnnn1-c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
The InChIKey is LYAPWBRLUHFZAP-ONEGZZNKSA-N. The full InChI is InChI=1S/C10H6Cl2N4O2/c11-7-2-1-6(5-8(7)12)16-9(13-14-15-16)3-4-10(17)18/h1-5H,(H,17,18)/b4-3+.
What are the key properties of (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid?
(E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid has a molecular weight of 285.09 g/mol, XLogP of 2.07, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[1-(3,4-dichlorophenyl)tetrazol-5-yl]prop-2-enoic acid is sourced from PubChem (CID 82366486), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).