2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one

C15H19NO3 — CID 116991022

IUPAC2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C2CCC(O)CC2)Oc2ccccc21
InChIInChI=1S/C15H19NO3/c1-16-12-4-2-3-5-13(12)19-14(15(16)18)10-6-8-11(17)9-7-10/h2-5,10-11,14,17H,6-9H2,1H3
InChIKeyKVRZGNDQLPYPKY-UHFFFAOYSA-N
MW261.32 g/mol
LogP1.96
Rot. Bonds1

About 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one

2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one (PubChem CID 116991022) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Name2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
PubChem CID116991022
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one
SMILESCN1C(=O)C(C2CCC(O)CC2)Oc2ccccc21
InChIInChI=1S/C15H19NO3/c1-16-12-4-2-3-5-13(12)19-14(15(16)18)10-6-8-11(17)9-7-10/h2-5,10-11,14,17H,6-9H2,1H3
InChIKeyKVRZGNDQLPYPKY-UHFFFAOYSA-N
XLogP1.96
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 51.96
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

2-(3-aminocyclobutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990987
2-acetyl-4-methyl-1,4-benzoxazin-3-one
CID 116991012
(1S,11S)-12-(cyclopropanecarbonyl)-9-methyl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410124
ethyl 4-methyl-3-oxo-1,4-benzoxazine-2-carboxylate
CID 10657388
4-methyl-2-[2-(methylamino)propan-2-yl]-1,4-benzoxazin-3-one
CID 116990998
(3aR,9aS)-2-methyl-9,9a-dihydro-3aH-chromeno[2,3-c]pyrrole-1,3-dione
CID 101393758
9-methyl-12-(oxan-4-yl)-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 162797866
(1S,11S)-9-methyl-12-propan-2-yl-2-oxa-9,12-diazatricyclo[9.2.1.03,8]tetradeca-3,5,7-trien-10-one
CID 75410327
2-(1-amino-3-methylbutan-2-yl)-4-methyl-1,4-benzoxazin-3-one
CID 116991050
2-(3-amino-3-methylbutyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990965
2-(3-aminophenyl)-4-methyl-1,4-benzoxazin-3-one
CID 116990980
N-[(4-methyl-3-oxo-1,4-benzoxazin-2-yl)methyl]-2-phenylacetamide
CID 110404497

Frequently Asked Questions

What is the IUPAC name of 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one?
The IUPAC name of 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one (CID 116991022) is 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one.
What is the SMILES notation for 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one?
The canonical SMILES for 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one is CN1C(=O)C(C2CCC(O)CC2)Oc2ccccc21.
What is the InChIKey of 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one?
The InChIKey is KVRZGNDQLPYPKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-16-12-4-2-3-5-13(12)19-14(15(16)18)10-6-8-11(17)9-7-10/h2-5,10-11,14,17H,6-9H2,1H3.
What are the key properties of 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one?
2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one has a molecular weight of 261.32 g/mol, XLogP of 1.96, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-hydroxycyclohexyl)-4-methyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 116991022), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).