2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid

C13H20N4O4 — CID 65243360

IUPAC2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid
SMILESCN(c1c([N+](=O)[O-])ncn1C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H20N4O4/c1-15-9-14-11(17(20)21)12(15)16(2)13(8-10(18)19)6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyVIXIQVKIXCXOGE-UHFFFAOYSA-N
MW296.33 g/mol
LogP1.94
Rot. Bonds5

About 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid

2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid (PubChem CID 65243360) has the molecular formula C13H20N4O4 and a molecular weight of 296.33 g/mol. Its IUPAC name is 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid.

Molecular Properties

Compound Name2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid
PubChem CID65243360
Molecular FormulaC13H20N4O4
Molecular Weight296.33 g/mol
Exact Mass296.15
IUPAC Name2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid
SMILESCN(c1c([N+](=O)[O-])ncn1C)C1(CC(=O)O)CCCCC1
InChIInChI=1S/C13H20N4O4/c1-15-9-14-11(17(20)21)12(15)16(2)13(8-10(18)19)6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H,18,19)
InChIKeyVIXIQVKIXCXOGE-UHFFFAOYSA-N
XLogP1.94
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.33
LogP ≤ 51.94
H-Bond Donors ≤ 51
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-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid?
The IUPAC name of 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid (CID 65243360) is 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid.
What is the SMILES notation for 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid?
The canonical SMILES for 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid is CN(c1c([N+](=O)[O-])ncn1C)C1(CC(=O)O)CCCCC1.
What is the InChIKey of 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid?
The InChIKey is VIXIQVKIXCXOGE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H20N4O4/c1-15-9-14-11(17(20)21)12(15)16(2)13(8-10(18)19)6-4-3-5-7-13/h9H,3-8H2,1-2H3,(H,18,19).
What are the key properties of 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid?
2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid has a molecular weight of 296.33 g/mol, XLogP of 1.94, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[methyl-(3-methyl-5-nitroimidazol-4-yl)amino]cyclohexyl]acetic acid is sourced from PubChem (CID 65243360), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).