3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate

C8H9N3O4 — CID 7101363

IUPAC3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate
SMILESO=C([O-])CCNc1ccc([N+](=O)[O-])c[nH+]1
InChIInChI=1S/C8H9N3O4/c12-8(13)3-4-9-7-2-1-6(5-10-7)11(14)15/h1-2,5H,3-4H2,(H,9,10)(H,12,13)
InChIKeyHAQMFRLYNNBJHX-UHFFFAOYSA-N
MW211.18 g/mol
LogP-1.04
Rot. Bonds5

About 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate

3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate (PubChem CID 7101363) has the molecular formula C8H9N3O4 and a molecular weight of 211.18 g/mol. Its IUPAC name is 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate.

Molecular Properties

Compound Name3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate
PubChem CID7101363
Molecular FormulaC8H9N3O4
Molecular Weight211.18 g/mol
Exact Mass211.06
IUPAC Name3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate
SMILESO=C([O-])CCNc1ccc([N+](=O)[O-])c[nH+]1
InChIInChI=1S/C8H9N3O4/c12-8(13)3-4-9-7-2-1-6(5-10-7)11(14)15/h1-2,5H,3-4H2,(H,9,10)(H,12,13)
InChIKeyHAQMFRLYNNBJHX-UHFFFAOYSA-N
XLogP-1.04
TPSA109.44 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.18
LogP ≤ 5-1.04
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

N-[2-(4-methoxyphenyl)ethyl]-5-nitropyridin-1-ium-2-amine
CID 7448389
N-(3-morpholin-4-ium-4-ylpropyl)-5-nitropyridin-1-ium-2-amine
CID 7446284
methyl 3-(2-methyl-5-nitroanilino)propanoate
CID 62588646
sodium;2-chloroacetate;1,4-dinitrobenzene
CID 88733321
3-(2-bromo-5-nitroanilino)propanoic acid
CID 82316599
3-(4-nitrophenyl)propanoate
CID 6923582
3-(2-methyl-5-nitroanilino)-N-propylpropanamide
CID 55091259
sodium 4-[(4-nitrobenzoyl)amino]butanoate
CID 133269640
methyl 3-(2-chloro-4-nitroanilino)propanoate
CID 60632030
3-(4-nitrophenoxy)propanoate
CID 6993075
N,N'-bis(2-methyl-5-nitrophenyl)nonanediamide
CID 4508002
N,N-diethyl-3-(4-nitroanilino)propanamide
CID 60925954

Frequently Asked Questions

What is the IUPAC name of 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate?
The IUPAC name of 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate (CID 7101363) is 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate.
What is the SMILES notation for 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate?
The canonical SMILES for 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate is O=C([O-])CCNc1ccc([N+](=O)[O-])c[nH+]1.
What is the InChIKey of 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate?
The InChIKey is HAQMFRLYNNBJHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H9N3O4/c12-8(13)3-4-9-7-2-1-6(5-10-7)11(14)15/h1-2,5H,3-4H2,(H,9,10)(H,12,13).
What are the key properties of 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate?
3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate has a molecular weight of 211.18 g/mol, XLogP of -1.04, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(5-nitropyridin-1-ium-2-yl)amino]propanoate is sourced from PubChem (CID 7101363), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).