8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate

C12H16NO3- — CID 86664801

IUPAC8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate
SMILESCCC(=O)[O-].Cc1cccc2c1OCCN2
InChIInChI=1S/C9H11NO.C3H6O2/c1-7-3-2-4-8-9(7)11-6-5-10-8;1-2-3(4)5/h2-4,10H,5-6H2,1H3;2H2,1H3,(H,4,5)/p-1
InChIKeyNUHQYWUOLABQTC-UHFFFAOYSA-M
MW222.26 g/mol
LogP0.95
Rot. Bonds1

About 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate

8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate (PubChem CID 86664801) has the molecular formula C12H16NO3- and a molecular weight of 222.26 g/mol. Its IUPAC name is 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate.

Molecular Properties

Compound Name8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate
PubChem CID86664801
Molecular FormulaC12H16NO3-
Molecular Weight222.26 g/mol
Exact Mass222.11
IUPAC Name8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate
SMILESCCC(=O)[O-].Cc1cccc2c1OCCN2
InChIInChI=1S/C9H11NO.C3H6O2/c1-7-3-2-4-8-9(7)11-6-5-10-8;1-2-3(4)5/h2-4,10H,5-6H2,1H3;2H2,1H3,(H,4,5)/p-1
InChIKeyNUHQYWUOLABQTC-UHFFFAOYSA-M
XLogP0.95
TPSA61.39 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.26
LogP ≤ 50.95
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate?
The IUPAC name of 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate (CID 86664801) is 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate.
What is the SMILES notation for 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate?
The canonical SMILES for 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate is CCC(=O)[O-].Cc1cccc2c1OCCN2.
What is the InChIKey of 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate?
The InChIKey is NUHQYWUOLABQTC-UHFFFAOYSA-M. The full InChI is InChI=1S/C9H11NO.C3H6O2/c1-7-3-2-4-8-9(7)11-6-5-10-8;1-2-3(4)5/h2-4,10H,5-6H2,1H3;2H2,1H3,(H,4,5)/p-1.
What are the key properties of 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate?
8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate has a molecular weight of 222.26 g/mol, XLogP of 0.95, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methyl-3,4-dihydro-2H-1,4-benzoxazine;propanoate is sourced from PubChem (CID 86664801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).