2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid

C9H10N4O4 — CID 694878

IUPAC2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid
SMILESCc1cn2c(C)nc([N+](=O)[O-])c2n1CC(=O)O
InChIInChI=1S/C9H10N4O4/c1-5-3-12-6(2)10-8(13(16)17)9(12)11(5)4-7(14)15/h3H,4H2,1-2H3,(H,14,15)
InChIKeyHNKICNKIJBBRSP-UHFFFAOYSA-N
MW238.20 g/mol
LogP0.75
Rot. Bonds3

About 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid

2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid (PubChem CID 694878) has the molecular formula C9H10N4O4 and a molecular weight of 238.20 g/mol. Its IUPAC name is 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid.

Molecular Properties

Compound Name2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid
PubChem CID694878
Molecular FormulaC9H10N4O4
Molecular Weight238.20 g/mol
Exact Mass238.07
IUPAC Name2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid
SMILESCc1cn2c(C)nc([N+](=O)[O-])c2n1CC(=O)O
InChIInChI=1S/C9H10N4O4/c1-5-3-12-6(2)10-8(13(16)17)9(12)11(5)4-7(14)15/h3H,4H2,1-2H3,(H,14,15)
InChIKeyHNKICNKIJBBRSP-UHFFFAOYSA-N
XLogP0.75
TPSA102.67 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.20
LogP ≤ 50.75
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-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid?
The IUPAC name of 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid (CID 694878) is 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid.
What is the SMILES notation for 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid?
The canonical SMILES for 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid is Cc1cn2c(C)nc([N+](=O)[O-])c2n1CC(=O)O.
What is the InChIKey of 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid?
The InChIKey is HNKICNKIJBBRSP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N4O4/c1-5-3-12-6(2)10-8(13(16)17)9(12)11(5)4-7(14)15/h3H,4H2,1-2H3,(H,14,15).
What are the key properties of 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid?
2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid has a molecular weight of 238.20 g/mol, XLogP of 0.75, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,5-dimethyl-7-nitroimidazo[1,2-c]imidazol-1-yl)acetic acid is sourced from PubChem (CID 694878), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).