6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine

C13H18ClNO — CID 114494662

IUPAC6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine
SMILESCCC1(CC)CNc2cc(Cl)cc(C)c2O1
InChIInChI=1S/C13H18ClNO/c1-4-13(5-2)8-15-11-7-10(14)6-9(3)12(11)16-13/h6-7,15H,4-5,8H2,1-3H3
InChIKeyUGZJCOPXOADSBS-UHFFFAOYSA-N
MW239.75 g/mol
LogP4.01
Rot. Bonds2

About 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine

6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine (PubChem CID 114494662) has the molecular formula C13H18ClNO and a molecular weight of 239.75 g/mol. Its IUPAC name is 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine.

Molecular Properties

Compound Name6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine
PubChem CID114494662
Molecular FormulaC13H18ClNO
Molecular Weight239.75 g/mol
Exact Mass239.11
IUPAC Name6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine
SMILESCCC1(CC)CNc2cc(Cl)cc(C)c2O1
InChIInChI=1S/C13H18ClNO/c1-4-13(5-2)8-15-11-7-10(14)6-9(3)12(11)16-13/h6-7,15H,4-5,8H2,1-3H3
InChIKeyUGZJCOPXOADSBS-UHFFFAOYSA-N
XLogP4.01
TPSA21.26 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500239.75
LogP ≤ 54.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine?
The IUPAC name of 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine (CID 114494662) is 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine.
What is the SMILES notation for 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine?
The canonical SMILES for 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine is CCC1(CC)CNc2cc(Cl)cc(C)c2O1.
What is the InChIKey of 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine?
The InChIKey is UGZJCOPXOADSBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18ClNO/c1-4-13(5-2)8-15-11-7-10(14)6-9(3)12(11)16-13/h6-7,15H,4-5,8H2,1-3H3.
What are the key properties of 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine?
6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine has a molecular weight of 239.75 g/mol, XLogP of 4.01, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-2,2-diethyl-8-methyl-3,4-dihydro-1,4-benzoxazine is sourced from PubChem (CID 114494662), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).