4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid

C11H10ClN3O3 — CID 110456314

IUPAC4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nnc(CCCl)o2)cc1
InChIInChI=1S/C11H10ClN3O3/c12-6-5-9-14-15-11(18-9)13-8-3-1-7(2-4-8)10(16)17/h1-4H,5-6H2,(H,13,15)(H,16,17)
InChIKeyMKSZZFNTLORGLU-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.29
Rot. Bonds5

About 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid

4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid (PubChem CID 110456314) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid.

Molecular Properties

Compound Name4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
PubChem CID110456314
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid
SMILESO=C(O)c1ccc(Nc2nnc(CCCl)o2)cc1
InChIInChI=1S/C11H10ClN3O3/c12-6-5-9-14-15-11(18-9)13-8-3-1-7(2-4-8)10(16)17/h1-4H,5-6H2,(H,13,15)(H,16,17)
InChIKeyMKSZZFNTLORGLU-UHFFFAOYSA-N
XLogP2.29
TPSA88.25 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.29
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

4-[[5-(2-aminoethyl)-1,3,4-oxadiazol-2-yl]amino]benzamide
CID 106966691
5-(2-chloroethyl)-N-(4-propan-2-yloxyphenyl)-1,3,4-oxadiazol-2-amine
CID 106956528
5-(2-chloroethyl)-N-(3-ethyl-4-methylphenyl)-1,3,4-oxadiazol-2-amine
CID 114250926
4-[[5-(propylaminomethyl)-1,3,4-oxadiazol-2-yl]amino]benzamide
CID 106966692
N-(4-bromo-3,5-dimethylphenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 107581526
4-[(5-amino-1,3,4-oxadiazol-2-yl)amino]benzamide
CID 103436486
5-(chloromethyl)-N-(4-propylphenyl)-1,3,4-oxadiazol-2-amine
CID 106956629
5-(2-chloroethyl)-N-(2-iodophenyl)-1,3,4-oxadiazol-2-amine
CID 106959118
5-(2-chloroethyl)-N-(2,3-dichlorophenyl)-1,3,4-oxadiazol-2-amine
CID 106959162
5-(2-chloroethyl)-N-[2-fluoro-5-(trifluoromethyl)phenyl]-1,3,4-oxadiazol-2-amine
CID 106957638
5-[2-[N-[2-[5-(4-chloroanilino)-1,3,4-oxadiazol-2-yl]ethyl]anilino]ethyl]-N-(4-chlorophenyl)-1,3,4-oxadiazol-2-amine
CID 132525384
N-(4-bromo-2-chlorophenyl)-5-(2-chloroethyl)-1,3,4-oxadiazol-2-amine
CID 106956559

Frequently Asked Questions

What is the IUPAC name of 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid?
The IUPAC name of 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid (CID 110456314) is 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid.
What is the SMILES notation for 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid?
The canonical SMILES for 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid is O=C(O)c1ccc(Nc2nnc(CCCl)o2)cc1.
What is the InChIKey of 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid?
The InChIKey is MKSZZFNTLORGLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c12-6-5-9-14-15-11(18-9)13-8-3-1-7(2-4-8)10(16)17/h1-4H,5-6H2,(H,13,15)(H,16,17).
What are the key properties of 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid?
4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid has a molecular weight of 267.67 g/mol, XLogP of 2.29, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[[5-(2-chloroethyl)-1,3,4-oxadiazol-2-yl]amino]benzoic acid is sourced from PubChem (CID 110456314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).