4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate

C15H16N2O7-2 — CID 21152021

IUPAC4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate
SMILESO=C([O-])C(=O)[O-].O=C1COc2ccccc2N1CC1CNCCO1
InChIInChI=1S/C13H16N2O3.C2H2O4/c16-13-9-18-12-4-2-1-3-11(12)15(13)8-10-7-14-5-6-17-10;3-1(4)2(5)6/h1-4,10,14H,5-9H2;(H,3,4)(H,5,6)/p-2
InChIKeyBCCRYAZRLOIXLK-UHFFFAOYSA-L
MW336.30 g/mol
LogP-3.11
Rot. Bonds2

About 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate

4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate (PubChem CID 21152021) has the molecular formula C15H16N2O7-2 and a molecular weight of 336.30 g/mol. Its IUPAC name is 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate.

Molecular Properties

Compound Name4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate
PubChem CID21152021
Molecular FormulaC15H16N2O7-2
Molecular Weight336.30 g/mol
Exact Mass336.10
IUPAC Name4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate
SMILESO=C([O-])C(=O)[O-].O=C1COc2ccccc2N1CC1CNCCO1
InChIInChI=1S/C13H16N2O3.C2H2O4/c16-13-9-18-12-4-2-1-3-11(12)15(13)8-10-7-14-5-6-17-10;3-1(4)2(5)6/h1-4,10,14H,5-9H2;(H,3,4)(H,5,6)/p-2
InChIKeyBCCRYAZRLOIXLK-UHFFFAOYSA-L
XLogP-3.11
TPSA131.06 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500336.30
LogP ≤ 5-3.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1-(2,3-dihydro-1,4-benzoxazin-4-yl)-2-morpholin-2-ylethanone
CID 66426809
2-[[(2S)-morpholin-2-yl]methyl]isoindole-1,3-dione
CID 6932395
4-(3-oxo-1,4-benzoxazin-4-yl)butanoate
CID 7442942
4-(3-oxo-3-piperazin-1-ylpropyl)-1,4-benzoxazin-3-one
CID 39163207
N-(2,3-dihydro-1,4-benzodioxin-3-ylmethyl)-2-morpholin-2-ylacetamide
CID 66427021
4-[2-[2-(2-chlorophenyl)piperazin-1-yl]-2-oxoethyl]-1,4-benzoxazin-3-one
CID 120739668
3-(3-oxo-1,4-benzoxazin-4-yl)-N-piperidin-4-ylpropanamide
CID 119389632
N-[3-(3-oxo-1,4-benzoxazin-4-yl)propyl]piperidine-3-carboxamide;hydrochloride
CID 119333239
4-(5-hydroxypentyl)-1,4-benzoxazin-3-one
CID 62229355
potassium trifluoro-[(3-oxo-1,4-benzoxazin-4-yl)methyl]boranuide
CID 55234588
methanol;4-propyl-1,4-benzoxazin-3-one
CID 91005222
4-[2-(4-fluorophenyl)-2-oxoethyl]-1,4-benzoxazin-3-one
CID 3952636

Frequently Asked Questions

What is the IUPAC name of 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate?
The IUPAC name of 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate (CID 21152021) is 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate.
What is the SMILES notation for 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate?
The canonical SMILES for 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate is O=C([O-])C(=O)[O-].O=C1COc2ccccc2N1CC1CNCCO1.
What is the InChIKey of 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate?
The InChIKey is BCCRYAZRLOIXLK-UHFFFAOYSA-L. The full InChI is InChI=1S/C13H16N2O3.C2H2O4/c16-13-9-18-12-4-2-1-3-11(12)15(13)8-10-7-14-5-6-17-10;3-1(4)2(5)6/h1-4,10,14H,5-9H2;(H,3,4)(H,5,6)/p-2.
What are the key properties of 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate?
4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate has a molecular weight of 336.30 g/mol, XLogP of -3.11, 2 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(morpholin-2-ylmethyl)-1,4-benzoxazin-3-one;oxalate is sourced from PubChem (CID 21152021), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).