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

C13H11Cl2N3O3 — CID 172675740

IUPAC2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2cc(Cl)cc(Cl)c2O)nc1C#N
InChIInChI=1S/C13H11Cl2N3O3/c1-20-3-2-17-13-10(6-16)18-12(21-13)8-4-7(14)5-9(15)11(8)19/h4-5,17,19H,2-3H2,1H3
InChIKeyDMPNNIRJZIOFMQ-UHFFFAOYSA-N
MW328.16 g/mol
LogP3.28
Rot. Bonds5

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

2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 172675740) has the molecular formula C13H11Cl2N3O3 and a molecular weight of 328.16 g/mol. Its IUPAC name is 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
PubChem CID172675740
Molecular FormulaC13H11Cl2N3O3
Molecular Weight328.16 g/mol
Exact Mass327.02
IUPAC Name2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile
SMILESCOCCNc1oc(-c2cc(Cl)cc(Cl)c2O)nc1C#N
InChIInChI=1S/C13H11Cl2N3O3/c1-20-3-2-17-13-10(6-16)18-12(21-13)8-4-7(14)5-9(15)11(8)19/h4-5,17,19H,2-3H2,1H3
InChIKeyDMPNNIRJZIOFMQ-UHFFFAOYSA-N
XLogP3.28
TPSA91.31 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.16
LogP ≤ 53.28
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile (CID 172675740) is 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is COCCNc1oc(-c2cc(Cl)cc(Cl)c2O)nc1C#N.
What is the InChIKey of 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is DMPNNIRJZIOFMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11Cl2N3O3/c1-20-3-2-17-13-10(6-16)18-12(21-13)8-4-7(14)5-9(15)11(8)19/h4-5,17,19H,2-3H2,1H3.
What are the key properties of 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile?
2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 328.16 g/mol, XLogP of 3.28, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dichloro-2-hydroxyphenyl)-5-(2-methoxyethylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 172675740), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).