2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid

C10H16N4O4 — CID 43517277

IUPAC2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1c([N+](=O)[O-])ncn1C)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-3-4-5-7(10(15)16)12-9-8(14(17)18)11-6-13(9)2/h6-7,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyGTBQFLXPIOEJTH-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.38
Rot. Bonds7

About 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid

2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid (PubChem CID 43517277) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
PubChem CID43517277
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
SMILESCCCCC(Nc1c([N+](=O)[O-])ncn1C)C(=O)O
InChIInChI=1S/C10H16N4O4/c1-3-4-5-7(10(15)16)12-9-8(14(17)18)11-6-13(9)2/h6-7,12H,3-5H2,1-2H3,(H,15,16)
InChIKeyGTBQFLXPIOEJTH-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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Frequently Asked Questions

What is the IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The IUPAC name of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid (CID 43517277) is 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid.
What is the SMILES notation for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The canonical SMILES for 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid is CCCCC(Nc1c([N+](=O)[O-])ncn1C)C(=O)O.
What is the InChIKey of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The InChIKey is GTBQFLXPIOEJTH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-3-4-5-7(10(15)16)12-9-8(14(17)18)11-6-13(9)2/h6-7,12H,3-5H2,1-2H3,(H,15,16).
What are the key properties of 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
2-[(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 2-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid is sourced from PubChem (CID 43517277), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).