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

C12H18N4O4 — CID 61016160

IUPAC2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C12H18N4O4/c1-15-7-13-10(16(19)20)11(15)14-9(12(17)18)8-5-3-2-4-6-8/h7-9,14H,2-6H2,1H3,(H,17,18)
InChIKeyKYPUVCSSBDMNHR-UHFFFAOYSA-N
MW282.30 g/mol
LogP1.77
Rot. Bonds5

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

2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid (PubChem CID 61016160) has the molecular formula C12H18N4O4 and a molecular weight of 282.30 g/mol. Its IUPAC name is 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
PubChem CID61016160
Molecular FormulaC12H18N4O4
Molecular Weight282.30 g/mol
Exact Mass282.13
IUPAC Name2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1NC(C(=O)O)C1CCCCC1
InChIInChI=1S/C12H18N4O4/c1-15-7-13-10(16(19)20)11(15)14-9(12(17)18)8-5-3-2-4-6-8/h7-9,14H,2-6H2,1H3,(H,17,18)
InChIKeyKYPUVCSSBDMNHR-UHFFFAOYSA-N
XLogP1.77
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.30
LogP ≤ 51.77
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 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
The IUPAC name of 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid (CID 61016160) is 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid.
What is the SMILES notation for 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
The canonical SMILES for 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid is Cn1cnc([N+](=O)[O-])c1NC(C(=O)O)C1CCCCC1.
What is the InChIKey of 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
The InChIKey is KYPUVCSSBDMNHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H18N4O4/c1-15-7-13-10(16(19)20)11(15)14-9(12(17)18)8-5-3-2-4-6-8/h7-9,14H,2-6H2,1H3,(H,17,18).
What are the key properties of 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid has a molecular weight of 282.30 g/mol, XLogP of 1.77, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclohexyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid is sourced from PubChem (CID 61016160), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).