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

C10H16N4O4 — CID 82844902

IUPAC5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H16N4O4/c1-7(4-3-5-8(15)16)12-10-9(14(17)18)11-6-13(10)2/h6-7,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyLMGZYNGTNSZMAT-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.38
Rot. Bonds7

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

5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid (PubChem CID 82844902) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
PubChem CID82844902
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
SMILESCC(CCCC(=O)O)Nc1c([N+](=O)[O-])ncn1C
InChIInChI=1S/C10H16N4O4/c1-7(4-3-5-8(15)16)12-10-9(14(17)18)11-6-13(10)2/h6-7,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyLMGZYNGTNSZMAT-UHFFFAOYSA-N
XLogP1.38
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.38
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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Related Compounds

3-methyl-N-(6-methylheptan-2-yl)-5-nitroimidazol-4-amine
CID 47392271
3-methyl-N-(5-methylhexan-2-yl)-5-nitroimidazol-4-amine
CID 47394899
4-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 15384546
N-butan-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 43395607
5-[(3-methyl-4-nitro-1-propan-2-ylpyrazol-5-yl)amino]hexanoic acid
CID 82847725
2-[(3-methyl-5-nitroimidazol-4-yl)amino]propane-1,3-diol
CID 65314028
2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 62696940
4-methoxy-2-[(3-methyl-5-nitroimidazol-4-yl)amino]butanoic acid
CID 62478995
2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
CID 61016160
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
CID 82845972
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
CID 83885997
N-but-3-yn-2-yl-3-methyl-5-nitroimidazol-4-amine
CID 114382927

Frequently Asked Questions

What is the IUPAC name of 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The IUPAC name of 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid (CID 82844902) is 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid.
What is the SMILES notation for 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The canonical SMILES for 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid is CC(CCCC(=O)O)Nc1c([N+](=O)[O-])ncn1C.
What is the InChIKey of 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The InChIKey is LMGZYNGTNSZMAT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-7(4-3-5-8(15)16)12-10-9(14(17)18)11-6-13(10)2/h6-7,12H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.38, 7 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid is sourced from PubChem (CID 82844902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).