(5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione

C16H12N2O3 — CID 130314503

IUPAC(5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione
SMILESC/C=C1/C(=O)c2nc(-c3cccnc3)oc2C(=O)/C1=C/C
InChIInChI=1S/C16H12N2O3/c1-3-10-11(4-2)14(20)15-12(13(10)19)18-16(21-15)9-6-5-7-17-8-9/h3-8H,1-2H3/b10-3+,11-4+
InChIKeySHRKELBYLMFETJ-HULALXFYSA-N
MW280.28 g/mol
LogP3.01
Rot. Bonds1

About (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione

(5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione (PubChem CID 130314503) has the molecular formula C16H12N2O3 and a molecular weight of 280.28 g/mol. Its IUPAC name is (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione.

Molecular Properties

Compound Name(5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione
PubChem CID130314503
Molecular FormulaC16H12N2O3
Molecular Weight280.28 g/mol
Exact Mass280.08
IUPAC Name(5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione
SMILESC/C=C1/C(=O)c2nc(-c3cccnc3)oc2C(=O)/C1=C/C
InChIInChI=1S/C16H12N2O3/c1-3-10-11(4-2)14(20)15-12(13(10)19)18-16(21-15)9-6-5-7-17-8-9/h3-8H,1-2H3/b10-3+,11-4+
InChIKeySHRKELBYLMFETJ-HULALXFYSA-N
XLogP3.01
TPSA73.06 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds1
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.28
LogP ≤ 53.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione?
The IUPAC name of (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione (CID 130314503) is (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione.
What is the SMILES notation for (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione?
The canonical SMILES for (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione is C/C=C1/C(=O)c2nc(-c3cccnc3)oc2C(=O)/C1=C/C.
What is the InChIKey of (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione?
The InChIKey is SHRKELBYLMFETJ-HULALXFYSA-N. The full InChI is InChI=1S/C16H12N2O3/c1-3-10-11(4-2)14(20)15-12(13(10)19)18-16(21-15)9-6-5-7-17-8-9/h3-8H,1-2H3/b10-3+,11-4+.
What are the key properties of (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione?
(5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione has a molecular weight of 280.28 g/mol, XLogP of 3.01, 1 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (5E,6E)-5,6-di(ethylidene)-2-pyridin-3-yl-1,3-benzoxazole-4,7-dione is sourced from PubChem (CID 130314503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).