3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid

C8H12N4O4 — CID 43517272

IUPAC3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H12N4O4/c1-5(3-6(13)14)10-8-7(12(15)16)9-4-11(8)2/h4-5,10H,3H2,1-2H3,(H,13,14)
InChIKeyGMDZZIACSPMUDV-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.60
Rot. Bonds5

About 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid

3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (PubChem CID 43517272) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
PubChem CID43517272
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCC(CC(=O)O)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C8H12N4O4/c1-5(3-6(13)14)10-8-7(12(15)16)9-4-11(8)2/h4-5,10H,3H2,1-2H3,(H,13,14)
InChIKeyGMDZZIACSPMUDV-UHFFFAOYSA-N
XLogP0.60
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.60
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The IUPAC name of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (CID 43517272) is 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.
What is the SMILES notation for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The canonical SMILES for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is CC(CC(=O)O)Nc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The InChIKey is GMDZZIACSPMUDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-5(3-6(13)14)10-8-7(12(15)16)9-4-11(8)2/h4-5,10H,3H2,1-2H3,(H,13,14).
What are the key properties of 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid has a molecular weight of 228.21 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is sourced from PubChem (CID 43517272), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).