4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid

C13H20N4O4 — CID 61295433

IUPAC4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2c([N+](=O)[O-])ncn2C)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O4/c1-3-9-4-6-13(7-5-9,12(18)19)15-11-10(17(20)21)14-8-16(11)2/h8-9,15H,3-7H2,1-2H3,(H,18,19)
InChIKeyRJCPKZBHUFHEFJ-UHFFFAOYSA-N
MW296.33 g/mol
LogP2.16
Rot. Bonds5

About 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid

4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (PubChem CID 61295433) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.

Molecular Properties

Compound Name4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
PubChem CID61295433
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid
SMILESCCC1CCC(Nc2c([N+](=O)[O-])ncn2C)(C(=O)O)CC1
InChIInChI=1S/C13H20N4O4/c1-3-9-4-6-13(7-5-9,12(18)19)15-11-10(17(20)21)14-8-16(11)2/h8-9,15H,3-7H2,1-2H3,(H,18,19)
InChIKeyRJCPKZBHUFHEFJ-UHFFFAOYSA-N
XLogP2.16
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 52.16
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 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The IUPAC name of 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid (CID 61295433) is 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid.
What is the SMILES notation for 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The canonical SMILES for 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is CCC1CCC(Nc2c([N+](=O)[O-])ncn2C)(C(=O)O)CC1.
What is the InChIKey of 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
The InChIKey is RJCPKZBHUFHEFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-3-9-4-6-13(7-5-9,12(18)19)15-11-10(17(20)21)14-8-16(11)2/h8-9,15H,3-7H2,1-2H3,(H,18,19).
What are the key properties of 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid?
4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid has a molecular weight of 296.33 g/mol, XLogP of 2.16, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethyl-1-[(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexane-1-carboxylic acid is sourced from PubChem (CID 61295433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).