1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid

C10H14N4O4 — CID 43517279

IUPAC1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCCCC1C(=O)O
InChIInChI=1S/C10H14N4O4/c1-12-6-11-8(14(17)18)9(12)13-5-3-2-4-7(13)10(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyRZWFCIJDUXKBPW-UHFFFAOYSA-N
MW254.25 g/mol
LogP0.77
Rot. Bonds3

About 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid

1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid (PubChem CID 43517279) has the molecular formula C10H14N4O4 and a molecular weight of 254.25 g/mol. Its IUPAC name is 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid.

Molecular Properties

Compound Name1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid
PubChem CID43517279
Molecular FormulaC10H14N4O4
Molecular Weight254.25 g/mol
Exact Mass254.10
IUPAC Name1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid
SMILESCn1cnc([N+](=O)[O-])c1N1CCCCC1C(=O)O
InChIInChI=1S/C10H14N4O4/c1-12-6-11-8(14(17)18)9(12)13-5-3-2-4-7(13)10(15)16/h6-7H,2-5H2,1H3,(H,15,16)
InChIKeyRZWFCIJDUXKBPW-UHFFFAOYSA-N
XLogP0.77
TPSA101.50 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.25
LogP ≤ 50.77
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 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid?
The IUPAC name of 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid (CID 43517279) is 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid.
What is the SMILES notation for 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid?
The canonical SMILES for 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid is Cn1cnc([N+](=O)[O-])c1N1CCCCC1C(=O)O.
What is the InChIKey of 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid?
The InChIKey is RZWFCIJDUXKBPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H14N4O4/c1-12-6-11-8(14(17)18)9(12)13-5-3-2-4-7(13)10(15)16/h6-7H,2-5H2,1H3,(H,15,16).
What are the key properties of 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid?
1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid has a molecular weight of 254.25 g/mol, XLogP of 0.77, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-methyl-5-nitroimidazol-4-yl)piperidine-2-carboxylic acid is sourced from PubChem (CID 43517279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).