1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid

C11H11N5O4 — CID 107498849

IUPAC1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc([N+](=O)[O-])nc2)cn1
InChIInChI=1S/C11H11N5O4/c17-11(18)9-6-15(7-14-9)4-3-12-8-1-2-10(13-5-8)16(19)20/h1-2,5-7,12H,3-4H2,(H,17,18)
InChIKeyXPDXUGKCTGWQQL-UHFFFAOYSA-N
MW277.24 g/mol
LogP1.00
Rot. Bonds6

About 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid

1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid (PubChem CID 107498849) has the molecular formula C11H11N5O4 and a molecular weight of 277.24 g/mol. Its IUPAC name is 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid.

Molecular Properties

Compound Name1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
PubChem CID107498849
Molecular FormulaC11H11N5O4
Molecular Weight277.24 g/mol
Exact Mass277.08
IUPAC Name1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid
SMILESO=C(O)c1cn(CCNc2ccc([N+](=O)[O-])nc2)cn1
InChIInChI=1S/C11H11N5O4/c17-11(18)9-6-15(7-14-9)4-3-12-8-1-2-10(13-5-8)16(19)20/h1-2,5-7,12H,3-4H2,(H,17,18)
InChIKeyXPDXUGKCTGWQQL-UHFFFAOYSA-N
XLogP1.00
TPSA123.18 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.24
LogP ≤ 51.00
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

Imidazo[1,2-a]pyridine-2-carboxylic acid
CID 2062168
Ethyl 3-nitroimidazo[1,2-a]pyridine-2-carboxylate
CID 11736475
Imidazo(1,2-a)pyridine-3-carboxylic acid
CID 73142
3-Aminoimidazo[1,2-A]pyridine-2-carboxylic acid
CID 76326129
5-Methylimidazo[1,2-a]pyridine-2-carboxylic acid
CID 2062169
Ethyl 6-nitroimidazo(1,2-a)pyridine-2-carboxylate
CID 12558381
1-Phenyl-1H-imidazole-4-carboxylic acid
CID 23445047
3-Nitroimidazo[1,2-A]pyridine-2-carboxylic acid
CID 71388947
4-amino-N-[2-[(3-nitropyridin-2-yl)amino]ethyl]-1,2,5-oxadiazole-3-carboxamide
CID 2971678
1-(6-methyl-2-pyridinyl)-1H-imidazole-4-carboxylic acid
CID 1480005
3-Fluoroimidazo[1,2-a]pyridine-2-carboxylic acid
CID 5311906
3-Iodoimidazo[1,2-a]pyridine-2-carboxylic acid
CID 25919001

Frequently Asked Questions

What is the IUPAC name of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The IUPAC name of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid (CID 107498849) is 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid.
What is the SMILES notation for 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The canonical SMILES for 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid is O=C(O)c1cn(CCNc2ccc([N+](=O)[O-])nc2)cn1.
What is the InChIKey of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
The InChIKey is XPDXUGKCTGWQQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11N5O4/c17-11(18)9-6-15(7-14-9)4-3-12-8-1-2-10(13-5-8)16(19)20/h1-2,5-7,12H,3-4H2,(H,17,18).
What are the key properties of 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid?
1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid has a molecular weight of 277.24 g/mol, XLogP of 1.00, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-[(6-nitro-3-pyridinyl)amino]ethyl]imidazole-4-carboxylic acid is sourced from PubChem (CID 107498849), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).