2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile

C17H13N3O — CID 663890

IUPAC2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIInChI=1S/C17H13N3O/c1-2-10-19-17-15(11-18)20-16(21-17)14-9-5-7-12-6-3-4-8-13(12)14/h2-9,19H,1,10H2
InChIKeyHSHVTKVVHVMJSJ-UHFFFAOYSA-N
MW275.31 g/mol
LogP3.96
Rot. Bonds4

About 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile

2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile (PubChem CID 663890) has the molecular formula C17H13N3O and a molecular weight of 275.31 g/mol. Its IUPAC name is 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile.

Molecular Properties

Compound Name2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
PubChem CID663890
Molecular FormulaC17H13N3O
Molecular Weight275.31 g/mol
Exact Mass275.11
IUPAC Name2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile
SMILESC=CCNc1oc(-c2cccc3ccccc23)nc1C#N
InChIInChI=1S/C17H13N3O/c1-2-10-19-17-15(11-18)20-16(21-17)14-9-5-7-12-6-3-4-8-13(12)14/h2-9,19H,1,10H2
InChIKeyHSHVTKVVHVMJSJ-UHFFFAOYSA-N
XLogP3.96
TPSA61.85 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500275.31
LogP ≤ 53.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The IUPAC name of 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile (CID 663890) is 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile.
What is the SMILES notation for 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The canonical SMILES for 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile is C=CCNc1oc(-c2cccc3ccccc23)nc1C#N.
What is the InChIKey of 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
The InChIKey is HSHVTKVVHVMJSJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H13N3O/c1-2-10-19-17-15(11-18)20-16(21-17)14-9-5-7-12-6-3-4-8-13(12)14/h2-9,19H,1,10H2.
What are the key properties of 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile?
2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile has a molecular weight of 275.31 g/mol, XLogP of 3.96, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-naphthalen-1-yl-5-(prop-2-enylamino)-1,3-oxazole-4-carbonitrile is sourced from PubChem (CID 663890), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).