4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine

C12H17NO — CID 166957924

IUPAC4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine
SMILESCC1NC(CC2=CC=CCC2)C=CO1
InChIInChI=1S/C12H17NO/c1-10-13-12(7-8-14-10)9-11-5-3-2-4-6-11/h2-3,5,7-8,10,12-13H,4,6,9H2,1H3
InChIKeyQUOXAUSDTBXNKA-UHFFFAOYSA-N
MW191.27 g/mol
LogP2.50
Rot. Bonds2

About 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine

4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine (PubChem CID 166957924) has the molecular formula C12H17NO and a molecular weight of 191.27 g/mol. Its IUPAC name is 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine.

Molecular Properties

Compound Name4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine
PubChem CID166957924
Molecular FormulaC12H17NO
Molecular Weight191.27 g/mol
Exact Mass191.13
IUPAC Name4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine
SMILESCC1NC(CC2=CC=CCC2)C=CO1
InChIInChI=1S/C12H17NO/c1-10-13-12(7-8-14-10)9-11-5-3-2-4-6-11/h2-3,5,7-8,10,12-13H,4,6,9H2,1H3
InChIKeyQUOXAUSDTBXNKA-UHFFFAOYSA-N
XLogP2.50
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.27
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine?
The IUPAC name of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine (CID 166957924) is 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine.
What is the SMILES notation for 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine?
The canonical SMILES for 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine is CC1NC(CC2=CC=CCC2)C=CO1.
What is the InChIKey of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine?
The InChIKey is QUOXAUSDTBXNKA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO/c1-10-13-12(7-8-14-10)9-11-5-3-2-4-6-11/h2-3,5,7-8,10,12-13H,4,6,9H2,1H3.
What are the key properties of 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine?
4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine has a molecular weight of 191.27 g/mol, XLogP of 2.50, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclohexa-1,3-dien-1-ylmethyl)-2-methyl-3,4-dihydro-2H-1,3-oxazine is sourced from PubChem (CID 166957924), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).