3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one

C13H15N5O — CID 155933938

IUPAC3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one
SMILESC[C@H](N=[N+]=[N-])[C@@H](C)c1nc2ccccc2n(C)c1=O
InChIInChI=1S/C13H15N5O/c1-8(9(2)16-17-14)12-13(19)18(3)11-7-5-4-6-10(11)15-12/h4-9H,1-3H3/t8-,9+/m1/s1
InChIKeyFEELUAUKUINFBY-BDAKNGLRSA-N
MW257.30 g/mol
LogP2.74
Rot. Bonds3

About 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one

3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one (PubChem CID 155933938) has the molecular formula C13H15N5O and a molecular weight of 257.30 g/mol. Its IUPAC name is 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one.

Molecular Properties

Compound Name3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one
PubChem CID155933938
Molecular FormulaC13H15N5O
Molecular Weight257.30 g/mol
Exact Mass257.13
IUPAC Name3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one
SMILESC[C@H](N=[N+]=[N-])[C@@H](C)c1nc2ccccc2n(C)c1=O
InChIInChI=1S/C13H15N5O/c1-8(9(2)16-17-14)12-13(19)18(3)11-7-5-4-6-10(11)15-12/h4-9H,1-3H3/t8-,9+/m1/s1
InChIKeyFEELUAUKUINFBY-BDAKNGLRSA-N
XLogP2.74
TPSA83.65 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.30
LogP ≤ 52.74
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

3-[(2R)-1-azido-4-phenylbutan-2-yl]-1-methylquinoxalin-2-one
CID 155933943
1-methyl-3-propan-2-yloxyquinoxalin-2-one
CID 162372195
3-[1-(4-methoxyphenyl)propyl]-1-methylquinoxalin-2-one
CID 162415481
(2R)-2-[[(1R)-1-(4-methyl-3-oxoquinoxalin-2-yl)ethyl]amino]-2-phenylacetamide
CID 68862680
1-methyl-3-(4-oxo-1-phenylpentyl)quinoxalin-2-one
CID 162419947
3-(dimethylamino)-1-methylquinoxalin-2-one
CID 1471092
1-(1-methylbenzimidazol-2-yl)ethylphosphonic acid
CID 23453414
3-ethenyl-1-methylquinoxalin-2-one
CID 174761373
3-diethoxyphosphoryl-1-methylquinoxalin-2-one
CID 88586704
3-(4-bromophenyl)-1-methylquinoxalin-2-one
CID 132610080
4-methyl-3-oxo-N-[(1R)-1-phenylethyl]quinoxaline-2-carboxamide
CID 92877606
1-methyl-3-[2-[(2-methylpropan-2-yl)oxy]-1-[4-(trifluoromethyl)phenyl]ethyl]quinoxalin-2-one
CID 164670953

Frequently Asked Questions

What is the IUPAC name of 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one?
The IUPAC name of 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one (CID 155933938) is 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one.
What is the SMILES notation for 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one?
The canonical SMILES for 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one is C[C@H](N=[N+]=[N-])[C@@H](C)c1nc2ccccc2n(C)c1=O.
What is the InChIKey of 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one?
The InChIKey is FEELUAUKUINFBY-BDAKNGLRSA-N. The full InChI is InChI=1S/C13H15N5O/c1-8(9(2)16-17-14)12-13(19)18(3)11-7-5-4-6-10(11)15-12/h4-9H,1-3H3/t8-,9+/m1/s1.
What are the key properties of 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one?
3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one has a molecular weight of 257.30 g/mol, XLogP of 2.74, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(2R,3S)-3-azidobutan-2-yl]-1-methylquinoxalin-2-one is sourced from PubChem (CID 155933938), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).