(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

C10H13NO2 — CID 89245768

IUPAC(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1=CC2NC(=O)[C@@H](C)OC2C=C1
InChIInChI=1S/C10H13NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7-9H,1-2H3,(H,11,12)/t7-,8?,9?/m1/s1
InChIKeyZSWVYUWWMLPNCU-AFPNSQJFSA-N
MW179.22 g/mol
LogP0.77
Rot. Bonds

About (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one

(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (PubChem CID 89245768) has the molecular formula C10H13NO2 and a molecular weight of 179.22 g/mol. Its IUPAC name is (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
PubChem CID89245768
Molecular FormulaC10H13NO2
Molecular Weight179.22 g/mol
Exact Mass179.09
IUPAC Name(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one
SMILESCC1=CC2NC(=O)[C@@H](C)OC2C=C1
InChIInChI=1S/C10H13NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7-9H,1-2H3,(H,11,12)/t7-,8?,9?/m1/s1
InChIKeyZSWVYUWWMLPNCU-AFPNSQJFSA-N
XLogP0.77
TPSA38.33 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.22
LogP ≤ 50.77
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The IUPAC name of (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one (CID 89245768) is (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one.
What is the SMILES notation for (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The canonical SMILES for (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is CC1=CC2NC(=O)[C@@H](C)OC2C=C1.
What is the InChIKey of (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
The InChIKey is ZSWVYUWWMLPNCU-AFPNSQJFSA-N. The full InChI is InChI=1S/C10H13NO2/c1-6-3-4-9-8(5-6)11-10(12)7(2)13-9/h3-5,7-9H,1-2H3,(H,11,12)/t7-,8?,9?/m1/s1.
What are the key properties of (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one?
(2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one has a molecular weight of 179.22 g/mol, XLogP of 0.77, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2,6-dimethyl-4a,8a-dihydro-4H-1,4-benzoxazin-3-one is sourced from PubChem (CID 89245768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).