(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile

C15H16N2O3 — CID 89161737

IUPAC(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile
SMILESCCCCN1/C(=C(\C#N)C=O)Oc2cc(OC)ccc21
InChIInChI=1S/C15H16N2O3/c1-3-4-7-17-13-6-5-12(19-2)8-14(13)20-15(17)11(9-16)10-18/h5-6,8,10H,3-4,7H2,1-2H3/b15-11-
InChIKeyJYKLTPWMUJGSRY-PTNGSMBKSA-N
MW272.30 g/mol
LogP2.63
Rot. Bonds5

About (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile

(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile (PubChem CID 89161737) has the molecular formula C15H16N2O3 and a molecular weight of 272.30 g/mol. Its IUPAC name is (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile.

Molecular Properties

Compound Name(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile
PubChem CID89161737
Molecular FormulaC15H16N2O3
Molecular Weight272.30 g/mol
Exact Mass272.12
IUPAC Name(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile
SMILESCCCCN1/C(=C(\C#N)C=O)Oc2cc(OC)ccc21
InChIInChI=1S/C15H16N2O3/c1-3-4-7-17-13-6-5-12(19-2)8-14(13)20-15(17)11(9-16)10-18/h5-6,8,10H,3-4,7H2,1-2H3/b15-11-
InChIKeyJYKLTPWMUJGSRY-PTNGSMBKSA-N
XLogP2.63
TPSA62.56 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.30
LogP ≤ 52.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile?
The IUPAC name of (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile (CID 89161737) is (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile.
What is the SMILES notation for (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile?
The canonical SMILES for (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile is CCCCN1/C(=C(\C#N)C=O)Oc2cc(OC)ccc21.
What is the InChIKey of (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile?
The InChIKey is JYKLTPWMUJGSRY-PTNGSMBKSA-N. The full InChI is InChI=1S/C15H16N2O3/c1-3-4-7-17-13-6-5-12(19-2)8-14(13)20-15(17)11(9-16)10-18/h5-6,8,10H,3-4,7H2,1-2H3/b15-11-.
What are the key properties of (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile?
(2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile has a molecular weight of 272.30 g/mol, XLogP of 2.63, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(3-butyl-6-methoxy-1,3-benzoxazol-2-ylidene)-3-oxopropanenitrile is sourced from PubChem (CID 89161737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).