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

C9H12N4O4 — CID 62696940

IUPAC2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1NC(C(=O)O)C1CC1
InChIInChI=1S/C9H12N4O4/c1-12-4-10-7(13(16)17)8(12)11-6(9(14)15)5-2-3-5/h4-6,11H,2-3H2,1H3,(H,14,15)
InChIKeyCGBPCRIPBFNQHX-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.60
Rot. Bonds5

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

2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid (PubChem CID 62696940) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid.

Molecular Properties

Compound Name2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
PubChem CID62696940
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid
SMILESCn1cnc([N+](=O)[O-])c1NC(C(=O)O)C1CC1
InChIInChI=1S/C9H12N4O4/c1-12-4-10-7(13(16)17)8(12)11-6(9(14)15)5-2-3-5/h4-6,11H,2-3H2,1H3,(H,14,15)
InChIKeyCGBPCRIPBFNQHX-UHFFFAOYSA-N
XLogP0.60
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.60
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-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
The IUPAC name of 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid (CID 62696940) is 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid.
What is the SMILES notation for 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
The canonical SMILES for 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid is Cn1cnc([N+](=O)[O-])c1NC(C(=O)O)C1CC1.
What is the InChIKey of 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
The InChIKey is CGBPCRIPBFNQHX-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-12-4-10-7(13(16)17)8(12)11-6(9(14)15)5-2-3-5/h4-6,11H,2-3H2,1H3,(H,14,15).
What are the key properties of 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid?
2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid has a molecular weight of 240.22 g/mol, XLogP of 0.60, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclopropyl-2-[(3-methyl-5-nitroimidazol-4-yl)amino]acetic acid is sourced from PubChem (CID 62696940), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).