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

C9H14N4O4 — CID 43517271

IUPAC4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCN(CCCC(=O)O)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H14N4O4/c1-11(5-3-4-7(14)15)9-8(13(16)17)10-6-12(9)2/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyXSTWHCQHDLFIAF-UHFFFAOYSA-N
MW242.23 g/mol
LogP0.63
Rot. Bonds6

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

4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (PubChem CID 43517271) has the molecular formula C9H14N4O4 and a molecular weight of 242.23 g/mol. Its IUPAC name is 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.

Molecular Properties

Compound Name4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
PubChem CID43517271
Molecular FormulaC9H14N4O4
Molecular Weight242.23 g/mol
Exact Mass242.10
IUPAC Name4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
SMILESCN(CCCC(=O)O)c1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C9H14N4O4/c1-11(5-3-4-7(14)15)9-8(13(16)17)10-6-12(9)2/h6H,3-5H2,1-2H3,(H,14,15)
InChIKeyXSTWHCQHDLFIAF-UHFFFAOYSA-N
XLogP0.63
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500242.23
LogP ≤ 50.63
H-Bond Donors ≤ 51
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 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The IUPAC name of 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid (CID 43517271) is 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid.
What is the SMILES notation for 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The canonical SMILES for 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is CN(CCCC(=O)O)c1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
The InChIKey is XSTWHCQHDLFIAF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H14N4O4/c1-11(5-3-4-7(14)15)9-8(13(16)17)10-6-12(9)2/h6H,3-5H2,1-2H3,(H,14,15).
What are the key properties of 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid?
4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid has a molecular weight of 242.23 g/mol, XLogP of 0.63, 6 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid is sourced from PubChem (CID 43517271), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).