(3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine

C10H13NO2 — CID 94975616

IUPAC(3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc2c(c1)N[C@@H](C)CO2
InChIInChI=1S/C10H13NO2/c1-7-6-13-10-4-3-8(12-2)5-9(10)11-7/h3-5,7,11H,6H2,1-2H3/t7-/m0/s1
InChIKeyKYYMSUBOWTYKDW-ZETCQYMHSA-N
MW179.22 g/mol
LogP1.89
Rot. Bonds1

About (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine

(3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine (PubChem CID 94975616) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine.

Molecular Properties

Compound Name(3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
PubChem CID94975616
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine
SMILESCOc1ccc2c(c1)N[C@@H](C)CO2
InChIInChI=1S/C10H13NO2/c1-7-6-13-10-4-3-8(12-2)5-9(10)11-7/h3-5,7,11H,6H2,1-2H3/t7-/m0/s1
InChIKeyKYYMSUBOWTYKDW-ZETCQYMHSA-N
XLogP1.89
TPSA30.49 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 51.89
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

CID 65853
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CID 2763760
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CID 77015
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CID 3025067
CID 3025067
CID 83357
CID 83357
CID 117709
CID 117709
CID 10944016
CID 10944016
CID 14479837
CID 14479837
CID 2758473
CID 2758473
CID 21824043
CID 21824043
CID 21144261
CID 21144261
CID 16018053
CID 16018053

Frequently Asked Questions

What is the IUPAC name of (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The IUPAC name of (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine (CID 94975616) is (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine.
What is the SMILES notation for (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The canonical SMILES for (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine is COc1ccc2c(c1)N[C@@H](C)CO2.
What is the InChIKey of (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
The InChIKey is KYYMSUBOWTYKDW-ZETCQYMHSA-N. The full InChI is InChI=1S/C10H13NO2/c1-7-6-13-10-4-3-8(12-2)5-9(10)11-7/h3-5,7,11H,6H2,1-2H3/t7-/m0/s1.
What are the key properties of (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine?
(3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine has a molecular weight of 179.22 g/mol, XLogP of 1.89, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-6-methoxy-3-methyl-3,4-dihydro-2H-1,4-benzoxazine is sourced from PubChem (CID 94975616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).