1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid

C9H12N4O4 — CID 103554633

IUPAC1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
SMILESCc1nc([N+](=O)[O-])c(NC2(C(=O)O)CC2)n1C
InChIInChI=1S/C9H12N4O4/c1-5-10-6(13(16)17)7(12(5)2)11-9(3-4-9)8(14)15/h11H,3-4H2,1-2H3,(H,14,15)
InChIKeyYYWFHGCFBJXHJO-UHFFFAOYSA-N
MW240.22 g/mol
LogP0.67
Rot. Bonds4

About 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid

1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid (PubChem CID 103554633) has the molecular formula C9H12N4O4 and a molecular weight of 240.22 g/mol. Its IUPAC name is 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
PubChem CID103554633
Molecular FormulaC9H12N4O4
Molecular Weight240.22 g/mol
Exact Mass240.09
IUPAC Name1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid
SMILESCc1nc([N+](=O)[O-])c(NC2(C(=O)O)CC2)n1C
InChIInChI=1S/C9H12N4O4/c1-5-10-6(13(16)17)7(12(5)2)11-9(3-4-9)8(14)15/h11H,3-4H2,1-2H3,(H,14,15)
InChIKeyYYWFHGCFBJXHJO-UHFFFAOYSA-N
XLogP0.67
TPSA110.29 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.22
LogP ≤ 50.67
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 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid (CID 103554633) is 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid is Cc1nc([N+](=O)[O-])c(NC2(C(=O)O)CC2)n1C.
What is the InChIKey of 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid?
The InChIKey is YYWFHGCFBJXHJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12N4O4/c1-5-10-6(13(16)17)7(12(5)2)11-9(3-4-9)8(14)15/h11H,3-4H2,1-2H3,(H,14,15).
What are the key properties of 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid?
1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid has a molecular weight of 240.22 g/mol, XLogP of 0.67, 4 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(2,3-dimethyl-5-nitroimidazol-4-yl)amino]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 103554633), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).