6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid

C10H16N4O4 — CID 43517267

IUPAC6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
SMILESCn1cnc([N+](=O)[O-])c1NCCCCCC(=O)O
InChIInChI=1S/C10H16N4O4/c1-13-7-12-10(14(17)18)9(13)11-6-4-2-3-5-8(15)16/h7,11H,2-6H2,1H3,(H,15,16)
InChIKeyIJUDQUJISCDNNH-UHFFFAOYSA-N
MW256.26 g/mol
LogP1.39
Rot. Bonds8

About 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid

6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid (PubChem CID 43517267) has the molecular formula C10H16N4O4 and a molecular weight of 256.26 g/mol. Its IUPAC name is 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid.

Molecular Properties

Compound Name6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
PubChem CID43517267
Molecular FormulaC10H16N4O4
Molecular Weight256.26 g/mol
Exact Mass256.12
IUPAC Name6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid
SMILESCn1cnc([N+](=O)[O-])c1NCCCCCC(=O)O
InChIInChI=1S/C10H16N4O4/c1-13-7-12-10(14(17)18)9(13)11-6-4-2-3-5-8(15)16/h7,11H,2-6H2,1H3,(H,15,16)
InChIKeyIJUDQUJISCDNNH-UHFFFAOYSA-N
XLogP1.39
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 51.39
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 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The IUPAC name of 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid (CID 43517267) is 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid.
What is the SMILES notation for 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The canonical SMILES for 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid is Cn1cnc([N+](=O)[O-])c1NCCCCCC(=O)O.
What is the InChIKey of 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
The InChIKey is IJUDQUJISCDNNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16N4O4/c1-13-7-12-10(14(17)18)9(13)11-6-4-2-3-5-8(15)16/h7,11H,2-6H2,1H3,(H,15,16).
What are the key properties of 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid?
6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid has a molecular weight of 256.26 g/mol, XLogP of 1.39, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-[(3-methyl-5-nitroimidazol-4-yl)amino]hexanoic acid is sourced from PubChem (CID 43517267), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).