(2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine

C12H15NO — CID 135193055

IUPAC(2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine
SMILESC/C=C1/NC2C=CC=CC2O/C1=C/C
InChIInChI=1S/C12H15NO/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-8,10,12-13H,1-2H3/b9-3+,11-4+
InChIKeyJEHWCEVUQMOURO-FSCUZGFYSA-N
MW189.26 g/mol
LogP2.28
Rot. Bonds

About (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine

(2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine (PubChem CID 135193055) has the molecular formula C12H15NO and a molecular weight of 189.26 g/mol. Its IUPAC name is (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine.

Molecular Properties

Compound Name(2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine
PubChem CID135193055
Molecular FormulaC12H15NO
Molecular Weight189.26 g/mol
Exact Mass189.12
IUPAC Name(2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine
SMILESC/C=C1/NC2C=CC=CC2O/C1=C/C
InChIInChI=1S/C12H15NO/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-8,10,12-13H,1-2H3/b9-3+,11-4+
InChIKeyJEHWCEVUQMOURO-FSCUZGFYSA-N
XLogP2.28
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500189.26
LogP ≤ 52.28
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine?
The IUPAC name of (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine (CID 135193055) is (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine.
What is the SMILES notation for (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine?
The canonical SMILES for (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine is C/C=C1/NC2C=CC=CC2O/C1=C/C.
What is the InChIKey of (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine?
The InChIKey is JEHWCEVUQMOURO-FSCUZGFYSA-N. The full InChI is InChI=1S/C12H15NO/c1-3-9-11(4-2)14-12-8-6-5-7-10(12)13-9/h3-8,10,12-13H,1-2H3/b9-3+,11-4+.
What are the key properties of (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine?
(2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine has a molecular weight of 189.26 g/mol, XLogP of 2.28, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-2,3-di(ethylidene)-4a,8a-dihydro-4H-1,4-benzoxazine is sourced from PubChem (CID 135193055), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).