1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide

C16H17N3O6 — CID 32540858

IUPAC1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCc1ccc(OC[C@@H](O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1
InChIInChI=1S/C16H17N3O6/c1-10-2-4-13(5-3-10)25-9-12(20)8-18-7-11(19(23)24)6-14(15(17)21)16(18)22/h2-7,12,20H,8-9H2,1H3,(H2,17,21)/t12-/m0/s1
InChIKeyLMWYCVFWRTUWPQ-LBPRGKRZSA-N
MW347.33 g/mol
LogP0.60
Rot. Bonds7

About 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide

1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide (PubChem CID 32540858) has the molecular formula C16H17N3O6 and a molecular weight of 347.33 g/mol. Its IUPAC name is 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide.

Molecular Properties

Compound Name1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
PubChem CID32540858
Molecular FormulaC16H17N3O6
Molecular Weight347.33 g/mol
Exact Mass347.11
IUPAC Name1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
SMILESCc1ccc(OC[C@@H](O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1
InChIInChI=1S/C16H17N3O6/c1-10-2-4-13(5-3-10)25-9-12(20)8-18-7-11(19(23)24)6-14(15(17)21)16(18)22/h2-7,12,20H,8-9H2,1H3,(H2,17,21)/t12-/m0/s1
InChIKeyLMWYCVFWRTUWPQ-LBPRGKRZSA-N
XLogP0.60
TPSA137.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500347.33
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[3-(2,4-dichlorophenoxy)-2-hydroxypropyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 42942061
1-[(2R)-2-hydroxy-2-(4-propan-2-ylphenyl)ethyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 94386546
1-[3-(4-fluorophenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038188
1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 32539619
1-[2-hydroxy-3-(4-methylphenoxy)propyl]-2-oxo-6-(trifluoromethyl)pyridine-3-carboxamide
CID 47021752
5-nitro-1-[(4-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 36991794
5-nitro-1-[(3-nitrophenyl)methyl]-2-oxopyridine-3-carboxamide
CID 34349709
1-[[2-(N-acetyl-2,4-dimethylanilino)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038270
3-[2-hydroxy-3-(3-nitrophenoxy)propyl]-6-methylquinazolin-4-one
CID 51119555
1-[[2-(4-ethylphenyl)-1,3-thiazol-4-yl]methyl]-5-nitro-2-oxopyridine-3-carboxamide
CID 39038454
(2R)-1-amino-3-(4-nitrophenoxy)propan-2-ol
CID 30078485
(2S)-1-(4-nitrophenoxy)-3-pyrrolidin-1-ylpropan-2-ol
CID 1122027

Frequently Asked Questions

What is the IUPAC name of 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide?
The IUPAC name of 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide (CID 32540858) is 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide.
What is the SMILES notation for 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide?
The canonical SMILES for 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide is Cc1ccc(OC[C@@H](O)Cn2cc([N+](=O)[O-])cc(C(N)=O)c2=O)cc1.
What is the InChIKey of 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide?
The InChIKey is LMWYCVFWRTUWPQ-LBPRGKRZSA-N. The full InChI is InChI=1S/C16H17N3O6/c1-10-2-4-13(5-3-10)25-9-12(20)8-18-7-11(19(23)24)6-14(15(17)21)16(18)22/h2-7,12,20H,8-9H2,1H3,(H2,17,21)/t12-/m0/s1.
What are the key properties of 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide?
1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide has a molecular weight of 347.33 g/mol, XLogP of 0.60, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2S)-2-hydroxy-3-(4-methylphenoxy)propyl]-5-nitro-2-oxopyridine-3-carboxamide is sourced from PubChem (CID 32540858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).