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

C8H12N4O4 — CID 15384546

IUPAC4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCn1cnc([N+](=O)[O-])c1NCCCC(=O)O
InChIInChI=1S/C8H12N4O4/c1-11-5-10-8(12(15)16)7(11)9-4-2-3-6(13)14/h5,9H,2-4H2,1H3,(H,13,14)
InChIKeySOPQTSJVZUUIAU-UHFFFAOYSA-N
MW228.21 g/mol
LogP0.61
Rot. Bonds6

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

4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (PubChem CID 15384546) has the molecular formula C8H12N4O4 and a molecular weight of 228.21 g/mol. Its IUPAC name is 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
PubChem CID15384546
Molecular FormulaC8H12N4O4
Molecular Weight228.21 g/mol
Exact Mass228.09
IUPAC Name4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCn1cnc([N+](=O)[O-])c1NCCCC(=O)O
InChIInChI=1S/C8H12N4O4/c1-11-5-10-8(12(15)16)7(11)9-4-2-3-6(13)14/h5,9H,2-4H2,1H3,(H,13,14)
InChIKeySOPQTSJVZUUIAU-UHFFFAOYSA-N
XLogP0.61
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500228.21
LogP ≤ 50.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The IUPAC name of 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (CID 15384546) is 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is Cn1cnc([N+](=O)[O-])c1NCCCC(=O)O.
What is the InChIKey of 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The InChIKey is SOPQTSJVZUUIAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H12N4O4/c1-11-5-10-8(12(15)16)7(11)9-4-2-3-6(13)14/h5,9H,2-4H2,1H3,(H,13,14).
What are the key properties of 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid has a molecular weight of 228.21 g/mol, XLogP of 0.61, 6 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is sourced from PubChem (CID 15384546), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).