ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine

C11H19NO — CID 144691907

IUPACethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine
SMILESCC.CN1CCOC2C=CC=CC21
InChIInChI=1S/C9H13NO.C2H6/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyKUCYKWGKYDPVKL-UHFFFAOYSA-N
MW181.28 g/mol
LogP1.84
Rot. Bonds

About ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine

ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine (PubChem CID 144691907) has the molecular formula C11H19NO and a molecular weight of 181.28 g/mol. Its IUPAC name is ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine.

Molecular Properties

Compound Nameethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine
PubChem CID144691907
Molecular FormulaC11H19NO
Molecular Weight181.28 g/mol
Exact Mass181.15
IUPAC Nameethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine
SMILESCC.CN1CCOC2C=CC=CC21
InChIInChI=1S/C9H13NO.C2H6/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3
InChIKeyKUCYKWGKYDPVKL-UHFFFAOYSA-N
XLogP1.84
TPSA12.47 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.28
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
The IUPAC name of ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine (CID 144691907) is ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine.
What is the SMILES notation for ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
The canonical SMILES for ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine is CC.CN1CCOC2C=CC=CC21.
What is the InChIKey of ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
The InChIKey is KUCYKWGKYDPVKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO.C2H6/c1-10-6-7-11-9-5-3-2-4-8(9)10;1-2/h2-5,8-9H,6-7H2,1H3;1-2H3.
What are the key properties of ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine?
ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine has a molecular weight of 181.28 g/mol, XLogP of 1.84, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;4-methyl-2,3,4a,8a-tetrahydro-1,4-benzoxazine is sourced from PubChem (CID 144691907), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).