2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

C13H12ClN3O2 — CID 661088

IUPAC2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2ccc(Cl)cc2)nc1C#N
InChIInChI=1S/C13H12ClN3O2/c1-18-7-6-16-13-11(8-15)17-12(19-13)9-2-4-10(14)5-3-9/h2-5,16H,6-7H2,1H3
InChIKeyQCJNUNXEDNZGOS-UHFFFAOYSA-N
MW277.71 g/mol
LogP2.92
Rot. Bonds5

About 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile

2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 661088) has the molecular formula C13H12ClN3O2 and a molecular weight of 277.71 g/mol. Its IUPAC name is 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID661088
Molecular FormulaC13H12ClN3O2
Molecular Weight277.71 g/mol
Exact Mass277.06
IUPAC Name2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2ccc(Cl)cc2)nc1C#N
InChIInChI=1S/C13H12ClN3O2/c1-18-7-6-16-13-11(8-15)17-12(19-13)9-2-4-10(14)5-3-9/h2-5,16H,6-7H2,1H3
InChIKeyQCJNUNXEDNZGOS-UHFFFAOYSA-N
XLogP2.92
TPSA71.08 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.71
LogP ≤ 52.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (CID 661088) is 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is COCCNc1oc(-c2ccc(Cl)cc2)nc1C#N.
What is the InChIKey of 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is QCJNUNXEDNZGOS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H12ClN3O2/c1-18-7-6-16-13-11(8-15)17-12(19-13)9-2-4-10(14)5-3-9/h2-5,16H,6-7H2,1H3.
What are the key properties of 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 277.71 g/mol, XLogP of 2.92, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chlorophenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 661088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).