1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile

C17H19N3O2 — CID 129224738

IUPAC1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile
SMILESC=CCn1c(=O)oc2cc(NC3(C#N)CCCCC3)ccc21
InChIInChI=1S/C17H19N3O2/c1-2-10-20-14-7-6-13(11-15(14)22-16(20)21)19-17(12-18)8-4-3-5-9-17/h2,6-7,11,19H,1,3-5,8-10H2
InChIKeyNDAQIISCAXZCLN-UHFFFAOYSA-N
MW297.36 g/mol
LogP3.42
Rot. Bonds4

About 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile

1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile (PubChem CID 129224738) has the molecular formula C17H19N3O2 and a molecular weight of 297.36 g/mol. Its IUPAC name is 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile
PubChem CID129224738
Molecular FormulaC17H19N3O2
Molecular Weight297.36 g/mol
Exact Mass297.15
IUPAC Name1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile
SMILESC=CCn1c(=O)oc2cc(NC3(C#N)CCCCC3)ccc21
InChIInChI=1S/C17H19N3O2/c1-2-10-20-14-7-6-13(11-15(14)22-16(20)21)19-17(12-18)8-4-3-5-9-17/h2,6-7,11,19H,1,3-5,8-10H2
InChIKeyNDAQIISCAXZCLN-UHFFFAOYSA-N
XLogP3.42
TPSA70.96 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.36
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile?
The IUPAC name of 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile (CID 129224738) is 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile.
What is the SMILES notation for 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile?
The canonical SMILES for 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile is C=CCn1c(=O)oc2cc(NC3(C#N)CCCCC3)ccc21.
What is the InChIKey of 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile?
The InChIKey is NDAQIISCAXZCLN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H19N3O2/c1-2-10-20-14-7-6-13(11-15(14)22-16(20)21)19-17(12-18)8-4-3-5-9-17/h2,6-7,11,19H,1,3-5,8-10H2.
What are the key properties of 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile?
1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile has a molecular weight of 297.36 g/mol, XLogP of 3.42, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2-oxo-3-prop-2-enyl-1,3-benzoxazol-6-yl)amino]cyclohexane-1-carbonitrile is sourced from PubChem (CID 129224738), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).