5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one

C12H18BrN3O4 — CID 115475666

IUPAC5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
SMILESCC(C)(C)NCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H18BrN3O4/c1-12(2,3)14-5-9(17)7-15-6-8(13)4-10(11(15)18)16(19)20/h4,6,9,14,17H,5,7H2,1-3H3
InChIKeyYSLSKFILYIPUEC-UHFFFAOYSA-N
MW348.20 g/mol
LogP1.27
Rot. Bonds5

About 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one

5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one (PubChem CID 115475666) has the molecular formula C12H18BrN3O4 and a molecular weight of 348.20 g/mol. Its IUPAC name is 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
PubChem CID115475666
Molecular FormulaC12H18BrN3O4
Molecular Weight348.20 g/mol
Exact Mass347.05
IUPAC Name5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
SMILESCC(C)(C)NCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H18BrN3O4/c1-12(2,3)14-5-9(17)7-15-6-8(13)4-10(11(15)18)16(19)20/h4,6,9,14,17H,5,7H2,1-3H3
InChIKeyYSLSKFILYIPUEC-UHFFFAOYSA-N
XLogP1.27
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500348.20
LogP ≤ 51.27
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

5-bromo-1-(2,3-dihydroxypropyl)-3-nitropyridin-2-one
CID 82850076
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475688
tert-butyl 3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanoate
CID 116662666
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
5-bromo-1-[2-(diethylamino)ethyl]-3-nitropyridin-2-one
CID 86791789
3-(5-bromo-3-nitro-2-oxo-1-pyridinyl)propanal
CID 63040585
5-bromo-1-[3-(ethylamino)-2-hydroxypropyl]-3-methylpyridin-2-one
CID 83131114
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-methylimidazol-2-one
CID 115475868
5-bromo-1-[2-(2-bromophenyl)-2-oxoethyl]-3-nitropyridin-2-one
CID 62023265
5-bromo-3-nitro-1-[2-oxo-2-(4-oxopiperidin-1-yl)ethyl]pyridin-2-one
CID 62024742
1-[2-hydroxy-3-(2-methylpropylamino)propyl]-4-methyl-5-nitropyridin-2-one
CID 115475835
1-[(2S)-3-amino-2-hydroxypropyl]-5-bromo-3-methylpyridin-2-one
CID 130492576

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The IUPAC name of 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one (CID 115475666) is 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one.
What is the SMILES notation for 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The canonical SMILES for 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one is CC(C)(C)NCC(O)Cn1cc(Br)cc([N+](=O)[O-])c1=O.
What is the InChIKey of 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The InChIKey is YSLSKFILYIPUEC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18BrN3O4/c1-12(2,3)14-5-9(17)7-15-6-8(13)4-10(11(15)18)16(19)20/h4,6,9,14,17H,5,7H2,1-3H3.
What are the key properties of 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one has a molecular weight of 348.20 g/mol, XLogP of 1.27, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one is sourced from PubChem (CID 115475666), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).