5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine

C10H14ClNO — CID 138460333

IUPAC5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine
SMILESC=C(Cl)/C(C)=C\C1=C(C)OCCN1
InChIInChI=1S/C10H14ClNO/c1-7(8(2)11)6-10-9(3)13-5-4-12-10/h6,12H,2,4-5H2,1,3H3/b7-6-
InChIKeyZEZUEHPBYAKPDK-SREVYHEPSA-N
MW199.68 g/mol
LogP2.54
Rot. Bonds2

About 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine

5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine (PubChem CID 138460333) has the molecular formula C10H14ClNO and a molecular weight of 199.68 g/mol. Its IUPAC name is 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine.

Molecular Properties

Compound Name5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine
PubChem CID138460333
Molecular FormulaC10H14ClNO
Molecular Weight199.68 g/mol
Exact Mass199.08
IUPAC Name5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine
SMILESC=C(Cl)/C(C)=C\C1=C(C)OCCN1
InChIInChI=1S/C10H14ClNO/c1-7(8(2)11)6-10-9(3)13-5-4-12-10/h6,12H,2,4-5H2,1,3H3/b7-6-
InChIKeyZEZUEHPBYAKPDK-SREVYHEPSA-N
XLogP2.54
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.68
LogP ≤ 52.54
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine?
The IUPAC name of 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine (CID 138460333) is 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine.
What is the SMILES notation for 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine?
The canonical SMILES for 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine is C=C(Cl)/C(C)=C\C1=C(C)OCCN1.
What is the InChIKey of 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine?
The InChIKey is ZEZUEHPBYAKPDK-SREVYHEPSA-N. The full InChI is InChI=1S/C10H14ClNO/c1-7(8(2)11)6-10-9(3)13-5-4-12-10/h6,12H,2,4-5H2,1,3H3/b7-6-.
What are the key properties of 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine?
5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine has a molecular weight of 199.68 g/mol, XLogP of 2.54, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(1Z)-3-chloro-2-methylbuta-1,3-dienyl]-6-methyl-3,4-dihydro-2H-1,4-oxazine is sourced from PubChem (CID 138460333), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).