5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid

C12H18N4O5 — CID 82845972

IUPAC5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O5/c1-9(3-2-4-12(18)19)14-11(17)5-6-15-7-10(13-8-15)16(20)21/h7-9H,2-6H2,1H3,(H,14,17)(H,18,19)
InChIKeyLORABQWHVWFADF-UHFFFAOYSA-N
MW298.30 g/mol
LogP0.94
Rot. Bonds9

About 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid

5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid (PubChem CID 82845972) has the molecular formula C12H18N4O5 and a molecular weight of 298.30 g/mol. Its IUPAC name is 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid.

Molecular Properties

Compound Name5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
PubChem CID82845972
Molecular FormulaC12H18N4O5
Molecular Weight298.30 g/mol
Exact Mass298.13
IUPAC Name5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid
SMILESCC(CCCC(=O)O)NC(=O)CCn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C12H18N4O5/c1-9(3-2-4-12(18)19)14-11(17)5-6-15-7-10(13-8-15)16(20)21/h7-9H,2-6H2,1H3,(H,14,17)(H,18,19)
InChIKeyLORABQWHVWFADF-UHFFFAOYSA-N
XLogP0.94
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500298.30
LogP ≤ 50.94
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 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid?
The IUPAC name of 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid (CID 82845972) is 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid.
What is the SMILES notation for 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid?
The canonical SMILES for 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid is CC(CCCC(=O)O)NC(=O)CCn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid?
The InChIKey is LORABQWHVWFADF-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O5/c1-9(3-2-4-12(18)19)14-11(17)5-6-15-7-10(13-8-15)16(20)21/h7-9H,2-6H2,1H3,(H,14,17)(H,18,19).
What are the key properties of 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid?
5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid has a molecular weight of 298.30 g/mol, XLogP of 0.94, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-(4-nitroimidazol-1-yl)propanoylamino]hexanoic acid is sourced from PubChem (CID 82845972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).