2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid

C9H10N3O4+ — CID 177237265

IUPAC2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid
SMILESNC(=O)c1cc(C(N)=O)c[n+](CC(=O)O)c1
InChIInChI=1S/C9H9N3O4/c10-8(15)5-1-6(9(11)16)3-12(2-5)4-7(13)14/h1-3H,4H2,(H4-,10,11,13,14,15,16)/p+1
InChIKeyXKZJOJNVBQFPTL-UHFFFAOYSA-O
MW224.20 g/mol
LogP-1.74
Rot. Bonds4

About 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid

2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid (PubChem CID 177237265) has the molecular formula C9H10N3O4+ and a molecular weight of 224.20 g/mol. Its IUPAC name is 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid.

Molecular Properties

Compound Name2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid
PubChem CID177237265
Molecular FormulaC9H10N3O4+
Molecular Weight224.20 g/mol
Exact Mass224.07
IUPAC Name2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid
SMILESNC(=O)c1cc(C(N)=O)c[n+](CC(=O)O)c1
InChIInChI=1S/C9H9N3O4/c10-8(15)5-1-6(9(11)16)3-12(2-5)4-7(13)14/h1-3H,4H2,(H4-,10,11,13,14,15,16)/p+1
InChIKeyXKZJOJNVBQFPTL-UHFFFAOYSA-O
XLogP-1.74
TPSA127.36 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.20
LogP ≤ 5-1.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'quaternary_nitrogen_1', 'substructure': 'N/A'}

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Related Compounds

1-benzylpyridin-1-ium-3,5-dicarboxamide
CID 23252069
1-methylpyridin-1-ium-3,5-dicarboxamide iodide
CID 139224705
1-[(4-fluorophenyl)methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224702
5-(carboxymethoxy)-1-(carboxymethyl)pyridin-1-ium-3-carboxylic acid
CID 102492200
1-[[4-(trifluoromethyl)phenyl]methyl]pyridin-1-ium-3,5-dicarboxamide bromide
CID 139224700
1-(2-amino-2-oxoethyl)pyridin-1-ium-3-carboxamide bromide
CID 139196332
benzene-1,3-dicarboxamide;hexanedioic acid
CID 175137558
benzene-1,2-diamine;benzene-1,3,5-tricarboxamide
CID 67830844
1-(2-amino-2-oxoethyl)pyridin-1-ium-4-carboxamide hexafluorophosphate
CID 139198210
3-carbamoylbenzoic acid
CID 3014284
1-[2-(dimethylamino)-2-oxoethyl]pyridin-1-ium-3-carboxamide
CID 4038589
3-carbamoyl-5-chlorosulfonylbenzoic acid
CID 43363041

Frequently Asked Questions

What is the IUPAC name of 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid?
The IUPAC name of 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid (CID 177237265) is 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid.
What is the SMILES notation for 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid?
The canonical SMILES for 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid is NC(=O)c1cc(C(N)=O)c[n+](CC(=O)O)c1.
What is the InChIKey of 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid?
The InChIKey is XKZJOJNVBQFPTL-UHFFFAOYSA-O. The full InChI is InChI=1S/C9H9N3O4/c10-8(15)5-1-6(9(11)16)3-12(2-5)4-7(13)14/h1-3H,4H2,(H4-,10,11,13,14,15,16)/p+1.
What are the key properties of 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid?
2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid has a molecular weight of 224.20 g/mol, XLogP of -1.74, 4 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3,5-dicarbamoylpyridin-1-ium-1-yl)acetic acid is sourced from PubChem (CID 177237265), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).