diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate

C15H16N2O5 — CID 12529566

IUPACdiethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2ccccc2o1)C(=O)OCC
InChIInChI=1S/C15H16N2O5/c1-3-20-13(18)10(14(19)21-4-2)9-16-15-17-11-7-5-6-8-12(11)22-15/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyPAERLUSDWNIPGD-UHFFFAOYSA-N
MW304.30 g/mol
LogP2.25
Rot. Bonds6

About diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate

diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate (PubChem CID 12529566) has the molecular formula C15H16N2O5 and a molecular weight of 304.30 g/mol. Its IUPAC name is diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate.

Molecular Properties

Compound Namediethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
PubChem CID12529566
Molecular FormulaC15H16N2O5
Molecular Weight304.30 g/mol
Exact Mass304.11
IUPAC Namediethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate
SMILESCCOC(=O)C(=CNc1nc2ccccc2o1)C(=O)OCC
InChIInChI=1S/C15H16N2O5/c1-3-20-13(18)10(14(19)21-4-2)9-16-15-17-11-7-5-6-8-12(11)22-15/h5-9H,3-4H2,1-2H3,(H,16,17)
InChIKeyPAERLUSDWNIPGD-UHFFFAOYSA-N
XLogP2.25
TPSA90.66 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.30
LogP ≤ 52.25
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate?
The IUPAC name of diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate (CID 12529566) is diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate.
What is the SMILES notation for diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate?
The canonical SMILES for diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate is CCOC(=O)C(=CNc1nc2ccccc2o1)C(=O)OCC.
What is the InChIKey of diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate?
The InChIKey is PAERLUSDWNIPGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16N2O5/c1-3-20-13(18)10(14(19)21-4-2)9-16-15-17-11-7-5-6-8-12(11)22-15/h5-9H,3-4H2,1-2H3,(H,16,17).
What are the key properties of diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate?
diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate has a molecular weight of 304.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for diethyl 2-[(1,3-benzoxazol-2-ylamino)methylidene]propanedioate is sourced from PubChem (CID 12529566), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).