(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate

C14H10ClN3O3 — CID 18100157

IUPAC(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc(Cl)c[nH]1
InChIInChI=1S/C14H10ClN3O3/c15-10-6-11(16-7-10)14(19)20-8-12-17-13(18-21-12)9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyJQEOCASRJNTDJP-UHFFFAOYSA-N
MW303.70 g/mol
LogP3.08
Rot. Bonds4

About (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate (PubChem CID 18100157) has the molecular formula C14H10ClN3O3 and a molecular weight of 303.70 g/mol. Its IUPAC name is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate.

Molecular Properties

Compound Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
PubChem CID18100157
Molecular FormulaC14H10ClN3O3
Molecular Weight303.70 g/mol
Exact Mass303.04
IUPAC Name(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate
SMILESO=C(OCc1nc(-c2ccccc2)no1)c1cc(Cl)c[nH]1
InChIInChI=1S/C14H10ClN3O3/c15-10-6-11(16-7-10)14(19)20-8-12-17-13(18-21-12)9-4-2-1-3-5-9/h1-7,16H,8H2
InChIKeyJQEOCASRJNTDJP-UHFFFAOYSA-N
XLogP3.08
TPSA81.01 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.70
LogP ≤ 53.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Related Compounds

(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4-dichlorobenzoate
CID 7864870
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CID 9009995
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 2-chloro-4-fluorobenzoate
CID 8764401
[3-(3-methoxyphenyl)-1,2,4-oxadiazol-5-yl]methyl 4-bromo-1H-pyrrole-2-carboxylate
CID 18203731
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(furan-2-yl)-1H-pyrazole-5-carboxylate
CID 71898209
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3,4,5-trichloropyridine-2-carboxylate
CID 7649299
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl furan-3-carboxylate
CID 26985153
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 5-acetylthiophene-2-carboxylate
CID 18100127
[3-(3-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 4-hydroxybenzoate
CID 9412685
[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl 2-methylbenzoate
CID 8512172
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 3-(4-chlorophenyl)propanoate
CID 134031490
2-O-[[3-(4-chlorophenyl)-1,2,4-oxadiazol-5-yl]methyl] 1-O-methyl benzene-1,2-dicarboxylate
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Frequently Asked Questions

What is the IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The IUPAC name of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate (CID 18100157) is (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate.
What is the SMILES notation for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The canonical SMILES for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate is O=C(OCc1nc(-c2ccccc2)no1)c1cc(Cl)c[nH]1.
What is the InChIKey of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
The InChIKey is JQEOCASRJNTDJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10ClN3O3/c15-10-6-11(16-7-10)14(19)20-8-12-17-13(18-21-12)9-4-2-1-3-5-9/h1-7,16H,8H2.
What are the key properties of (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate?
(3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate has a molecular weight of 303.70 g/mol, XLogP of 3.08, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-phenyl-1,2,4-oxadiazol-5-yl)methyl 4-chloro-1H-pyrrole-2-carboxylate is sourced from PubChem (CID 18100157), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).