methanol;4-propyl-1,4-benzoxazin-3-one

C12H17NO3 — CID 91005222

IUPACmethanol;4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccccc21.CO
InChIInChI=1S/C11H13NO2.CH4O/c1-2-7-12-9-5-3-4-6-10(9)14-8-11(12)13;1-2/h3-6H,2,7-8H2,1H3;2H,1H3
InChIKeyYCUZRHLHWCSQRO-UHFFFAOYSA-N
MW223.27 g/mol
LogP1.43
Rot. Bonds2

About methanol;4-propyl-1,4-benzoxazin-3-one

methanol;4-propyl-1,4-benzoxazin-3-one (PubChem CID 91005222) has the molecular formula C12H17NO3 and a molecular weight of 223.27 g/mol. Its IUPAC name is methanol;4-propyl-1,4-benzoxazin-3-one.

Molecular Properties

Compound Namemethanol;4-propyl-1,4-benzoxazin-3-one
PubChem CID91005222
Molecular FormulaC12H17NO3
Molecular Weight223.27 g/mol
Exact Mass223.12
IUPAC Namemethanol;4-propyl-1,4-benzoxazin-3-one
SMILESCCCN1C(=O)COc2ccccc21.CO
InChIInChI=1S/C11H13NO2.CH4O/c1-2-7-12-9-5-3-4-6-10(9)14-8-11(12)13;1-2/h3-6H,2,7-8H2,1H3;2H,1H3
InChIKeyYCUZRHLHWCSQRO-UHFFFAOYSA-N
XLogP1.43
TPSA49.77 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.27
LogP ≤ 51.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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Related Compounds

4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
4-[3-(dimethylamino)propyl]-1,4-benzoxazin-3-one
CID 117007291
4-[2-oxo-2-(4-propylpiperazin-1-yl)ethyl]-1,4-benzoxazin-3-one
CID 20968282
6-bromo-4-propyl-1,4-benzoxazin-3-one
CID 70699818
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
1-hexyl-2-methyl-3-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]guanidine
CID 111772634
phenyl 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 9192012
4-[2-(bromomethyl)-2-propylpentyl]-1,4-benzoxazin-3-one
CID 65005781
(1-amino-1-oxopropan-2-yl) 3-(3-oxo-1,4-benzoxazin-4-yl)propanoate
CID 45355034
N-(3-methylbutan-2-yl)-3-(3-oxo-1,4-benzoxazin-4-yl)propanamide
CID 46651113
4-(3-oxo-1,4-benzoxazin-4-yl)-N-propan-2-ylbutanamide
CID 42787969
4-(3-oxo-3-piperidin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 5018828

Frequently Asked Questions

What is the IUPAC name of methanol;4-propyl-1,4-benzoxazin-3-one?
The IUPAC name of methanol;4-propyl-1,4-benzoxazin-3-one (CID 91005222) is methanol;4-propyl-1,4-benzoxazin-3-one.
What is the SMILES notation for methanol;4-propyl-1,4-benzoxazin-3-one?
The canonical SMILES for methanol;4-propyl-1,4-benzoxazin-3-one is CCCN1C(=O)COc2ccccc21.CO.
What is the InChIKey of methanol;4-propyl-1,4-benzoxazin-3-one?
The InChIKey is YCUZRHLHWCSQRO-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO2.CH4O/c1-2-7-12-9-5-3-4-6-10(9)14-8-11(12)13;1-2/h3-6H,2,7-8H2,1H3;2H,1H3.
What are the key properties of methanol;4-propyl-1,4-benzoxazin-3-one?
methanol;4-propyl-1,4-benzoxazin-3-one has a molecular weight of 223.27 g/mol, XLogP of 1.43, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for methanol;4-propyl-1,4-benzoxazin-3-one is sourced from PubChem (CID 91005222), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).