(7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine

C13H17NO — CID 166969375

IUPAC(7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine
SMILESC/C=C\C=C1\C=CC2=C(C1)OCN(C)C2
InChIInChI=1S/C13H17NO/c1-3-4-5-11-6-7-12-9-14(2)10-15-13(12)8-11/h3-7H,8-10H2,1-2H3/b4-3-,11-5-
InChIKeyMTKYRTPBEKEUPF-RUTRJIIFSA-N
MW203.28 g/mol
LogP2.62
Rot. Bonds1

About (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine

(7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine (PubChem CID 166969375) has the molecular formula C13H17NO and a molecular weight of 203.28 g/mol. Its IUPAC name is (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine.

Molecular Properties

Compound Name(7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine
PubChem CID166969375
Molecular FormulaC13H17NO
Molecular Weight203.28 g/mol
Exact Mass203.13
IUPAC Name(7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine
SMILESC/C=C\C=C1\C=CC2=C(C1)OCN(C)C2
InChIInChI=1S/C13H17NO/c1-3-4-5-11-6-7-12-9-14(2)10-15-13(12)8-11/h3-7H,8-10H2,1-2H3/b4-3-,11-5-
InChIKeyMTKYRTPBEKEUPF-RUTRJIIFSA-N
XLogP2.62
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.28
LogP ≤ 52.62
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine?
The IUPAC name of (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine (CID 166969375) is (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine.
What is the SMILES notation for (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine?
The canonical SMILES for (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine is C/C=C\C=C1\C=CC2=C(C1)OCN(C)C2.
What is the InChIKey of (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine?
The InChIKey is MTKYRTPBEKEUPF-RUTRJIIFSA-N. The full InChI is InChI=1S/C13H17NO/c1-3-4-5-11-6-7-12-9-14(2)10-15-13(12)8-11/h3-7H,8-10H2,1-2H3/b4-3-,11-5-.
What are the key properties of (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine?
(7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine has a molecular weight of 203.28 g/mol, XLogP of 2.62, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-[(Z)-but-2-enylidene]-3-methyl-4,8-dihydro-2H-1,3-benzoxazine is sourced from PubChem (CID 166969375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).