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

C12H19N3O4 — CID 115475688

IUPAC1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
SMILESCC(C)(C)NCC(O)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)13-7-9(16)8-14-6-4-5-10(11(14)17)15(18)19/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyCZIXYTDNFCRGON-UHFFFAOYSA-N
MW269.30 g/mol
LogP0.51
Rot. Bonds5

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

1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one (PubChem CID 115475688) has the molecular formula C12H19N3O4 and a molecular weight of 269.30 g/mol. Its IUPAC name is 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one.

Molecular Properties

Compound Name1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
PubChem CID115475688
Molecular FormulaC12H19N3O4
Molecular Weight269.30 g/mol
Exact Mass269.14
IUPAC Name1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
SMILESCC(C)(C)NCC(O)Cn1cccc([N+](=O)[O-])c1=O
InChIInChI=1S/C12H19N3O4/c1-12(2,3)13-7-9(16)8-14-6-4-5-10(11(14)17)15(18)19/h4-6,9,13,16H,7-8H2,1-3H3
InChIKeyCZIXYTDNFCRGON-UHFFFAOYSA-N
XLogP0.51
TPSA97.40 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.30
LogP ≤ 50.51
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-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one
CID 115475666
1-(2-methylpropyl)-3-nitropyridin-2-one
CID 90225152
1-(tert-butylamino)-3-(2-nitrophenyl)sulfanylpropan-2-ol
CID 115476311
1-(tert-butylamino)-3-(2-nitrophenoxy)propan-2-ol
CID 14689265
5-[3-(tert-butylamino)-2-hydroxypropyl]thieno[3,2-c]pyridin-4-one
CID 112557021
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-methylimidazol-2-one
CID 115475868
1-(2-methoxyethyl)-3-nitropyridin-2-one
CID 89012682
methyl 4-[2-(3-nitro-2-oxo-1-pyridinyl)ethyl]benzoate
CID 71972031
methyl 2-ethyl-4-(3-nitro-2-oxo-1-pyridinyl)but-2-enoate
CID 77101395
2-[2-hydroxy-3-(2-nitropyrrol-1-yl)propyl]isoindole-1,3-dione
CID 20824977
1-[2-(aminomethyl)prop-2-enyl]-3-nitropyridin-2-one
CID 103072256
1-(tert-butylamino)-3-[(2-nitro-3-pyridinyl)oxy]propan-2-ol
CID 115475954

Frequently Asked Questions

What is the IUPAC name of 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The IUPAC name of 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one (CID 115475688) is 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one.
What is the SMILES notation for 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The canonical SMILES for 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one is CC(C)(C)NCC(O)Cn1cccc([N+](=O)[O-])c1=O.
What is the InChIKey of 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
The InChIKey is CZIXYTDNFCRGON-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H19N3O4/c1-12(2,3)13-7-9(16)8-14-6-4-5-10(11(14)17)15(18)19/h4-6,9,13,16H,7-8H2,1-3H3.
What are the key properties of 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one?
1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one has a molecular weight of 269.30 g/mol, XLogP of 0.51, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[3-(tert-butylamino)-2-hydroxypropyl]-3-nitropyridin-2-one is sourced from PubChem (CID 115475688), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).