3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid

C11H16N4O5 — CID 58402475

IUPAC3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCCC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H16N4O5/c1-7-13-6-10(15(19)20)14(7)4-2-3-9(16)8(12)5-11(17)18/h6,8H,2-5,12H2,1H3,(H,17,18)
InChIKeyGCUKEXSCCWUSHS-UHFFFAOYSA-N
MW284.27 g/mol
LogP0.25
Rot. Bonds8

About 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid

3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid (PubChem CID 58402475) has the molecular formula C11H16N4O5 and a molecular weight of 284.27 g/mol. Its IUPAC name is 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid.

Molecular Properties

Compound Name3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid
PubChem CID58402475
Molecular FormulaC11H16N4O5
Molecular Weight284.27 g/mol
Exact Mass284.11
IUPAC Name3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid
SMILESCc1ncc([N+](=O)[O-])n1CCCC(=O)C(N)CC(=O)O
InChIInChI=1S/C11H16N4O5/c1-7-13-6-10(15(19)20)14(7)4-2-3-9(16)8(12)5-11(17)18/h6,8H,2-5,12H2,1H3,(H,17,18)
InChIKeyGCUKEXSCCWUSHS-UHFFFAOYSA-N
XLogP0.25
TPSA141.35 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.27
LogP ≤ 50.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 87813191
2-(2-methyl-5-nitroimidazol-1-yl)ethanol
CID 173359449
2-(2-methyl-5-nitroimidazol-1-yl)ethanol carbonate
CID 68777643
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-fluoropropanoate
CID 141294628
2-(2-methyl-5-nitroimidazol-1-yl)ethyl butanoate
CID 10752600
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-bromopropanoate
CID 141294627
2-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl-propylamino]acetic acid
CID 61007403
(2S)-3-hydroxy-2-[[(2S)-3-hydroxy-2-[2-(2-methyl-5-nitroimidazol-1-yl)ethylamino]propanoyl]amino]propanoic acid
CID 150001627
ethane;2-methyl-5-nitro-1-propylimidazole
CID 144763653
(Z)-4-[2-(2-methyl-5-nitroimidazol-1-yl)ethoxy]-4-oxobut-2-enoic acid
CID 16645655
2-(2-methyl-5-nitroimidazol-1-yl)ethyl 2-methylbutanoate
CID 60541994
sodium;hydride;2-(2-methyl-5-nitroimidazol-1-yl)ethanol;phosphoric acid
CID 175591725

Frequently Asked Questions

What is the IUPAC name of 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid?
The IUPAC name of 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid (CID 58402475) is 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid.
What is the SMILES notation for 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid?
The canonical SMILES for 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid is Cc1ncc([N+](=O)[O-])n1CCCC(=O)C(N)CC(=O)O.
What is the InChIKey of 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid?
The InChIKey is GCUKEXSCCWUSHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H16N4O5/c1-7-13-6-10(15(19)20)14(7)4-2-3-9(16)8(12)5-11(17)18/h6,8H,2-5,12H2,1H3,(H,17,18).
What are the key properties of 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid?
3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid has a molecular weight of 284.27 g/mol, XLogP of 0.25, 8 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-amino-7-(2-methyl-5-nitroimidazol-1-yl)-4-oxoheptanoic acid is sourced from PubChem (CID 58402475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).