2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid

C8H11N3O4 — CID 83885997

IUPAC2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
SMILESCC(Cc1c([N+](=O)[O-])ncn1C)C(=O)O
InChIInChI=1S/C8H11N3O4/c1-5(8(12)13)3-6-7(11(14)15)9-4-10(6)2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyXODZSWOKOYDTPJ-UHFFFAOYSA-N
MW213.19 g/mol
LogP0.59
Rot. Bonds4

About 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid

2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid (PubChem CID 83885997) has the molecular formula C8H11N3O4 and a molecular weight of 213.19 g/mol. Its IUPAC name is 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid.

Molecular Properties

Compound Name2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
PubChem CID83885997
Molecular FormulaC8H11N3O4
Molecular Weight213.19 g/mol
Exact Mass213.07
IUPAC Name2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid
SMILESCC(Cc1c([N+](=O)[O-])ncn1C)C(=O)O
InChIInChI=1S/C8H11N3O4/c1-5(8(12)13)3-6-7(11(14)15)9-4-10(6)2/h4-5H,3H2,1-2H3,(H,12,13)
InChIKeyXODZSWOKOYDTPJ-UHFFFAOYSA-N
XLogP0.59
TPSA98.26 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.19
LogP ≤ 50.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid?
The IUPAC name of 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid (CID 83885997) is 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid.
What is the SMILES notation for 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid?
The canonical SMILES for 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid is CC(Cc1c([N+](=O)[O-])ncn1C)C(=O)O.
What is the InChIKey of 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid?
The InChIKey is XODZSWOKOYDTPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O4/c1-5(8(12)13)3-6-7(11(14)15)9-4-10(6)2/h4-5H,3H2,1-2H3,(H,12,13).
What are the key properties of 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid?
2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid has a molecular weight of 213.19 g/mol, XLogP of 0.59, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-methyl-5-nitroimidazol-4-yl)propanoic acid is sourced from PubChem (CID 83885997), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).