sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid

C13H14N5NaO5 — CID 173443702

IUPACsodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)c1cccnc1C(=O)O.[H-].[Na+]
InChIInChI=1S/C13H13N5O5.Na.H/c1-8-16-7-10(18(22)23)17(8)6-5-15-12(19)9-3-2-4-14-11(9)13(20)21;;/h2-4,7H,5-6H2,1H3,(H,15,19)(H,20,21);;/q;+1;-1
InChIKeyPPOMOUHBYVSLJU-UHFFFAOYSA-N
MW343.28 g/mol
LogP-2.26
Rot. Bonds6

About sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid

sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid (PubChem CID 173443702) has the molecular formula C13H14N5NaO5 and a molecular weight of 343.28 g/mol. Its IUPAC name is sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid.

Molecular Properties

Compound Namesodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
PubChem CID173443702
Molecular FormulaC13H14N5NaO5
Molecular Weight343.28 g/mol
Exact Mass343.09
IUPAC Namesodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid
SMILESCc1ncc([N+](=O)[O-])n1CCNC(=O)c1cccnc1C(=O)O.[H-].[Na+]
InChIInChI=1S/C13H13N5O5.Na.H/c1-8-16-7-10(18(22)23)17(8)6-5-15-12(19)9-3-2-4-14-11(9)13(20)21;;/h2-4,7H,5-6H2,1H3,(H,15,19)(H,20,21);;/q;+1;-1
InChIKeyPPOMOUHBYVSLJU-UHFFFAOYSA-N
XLogP-2.26
TPSA140.25 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500343.28
LogP ≤ 5-2.26
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

sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
3-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]pyridine-4-carboxylic acid
CID 81439587
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;N-phenylacetamide;phosphoric acid
CID 174870539
2-(2-methyl-5-nitroimidazol-1-yl)ethanol;naphthalene
CID 134326780
(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid
CID 150001627
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
ethane;2-methyl-5-nitro-1-(2-phenoxyethyl)imidazole
CID 159069225
sodium;copper;hydride;phosphorous acid;pyridine-2,3-dicarboxylic acid
CID 175504102
pyridine-2,3-dicarboxylic acid
CID 1066
N-[(2-chlorophenyl)-phenylmethyl]-2-(2-methyl-5-nitroimidazol-1-yl)ethanamine
CID 5279038

Frequently Asked Questions

What is the IUPAC name of sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid?
The IUPAC name of sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid (CID 173443702) is sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid.
What is the SMILES notation for sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid?
The canonical SMILES for sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid is Cc1ncc([N+](=O)[O-])n1CCNC(=O)c1cccnc1C(=O)O.[H-].[Na+].
What is the InChIKey of sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid?
The InChIKey is PPOMOUHBYVSLJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H13N5O5.Na.H/c1-8-16-7-10(18(22)23)17(8)6-5-15-12(19)9-3-2-4-14-11(9)13(20)21;;/h2-4,7H,5-6H2,1H3,(H,15,19)(H,20,21);;/q;+1;-1.
What are the key properties of sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid?
sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid has a molecular weight of 343.28 g/mol, XLogP of -2.26, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;hydride;3-[2-(2-methyl-5-nitroimidazol-1-yl)ethylcarbamoyl]pyridine-2-carboxylic acid is sourced from PubChem (CID 173443702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).