5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole

C10H16ClN3O2 — CID 63205580

IUPAC5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
SMILESCC(C)C(c1c([N+](=O)[O-])ncn1C)C(C)Cl
InChIInChI=1S/C10H16ClN3O2/c1-6(2)8(7(3)11)9-10(14(15)16)12-5-13(9)4/h5-8H,1-4H3
InChIKeySFWZYJLQALRSQD-UHFFFAOYSA-N
MW245.71 g/mol
LogP2.70
Rot. Bonds4

About 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole

5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole (PubChem CID 63205580) has the molecular formula C10H16ClN3O2 and a molecular weight of 245.71 g/mol. Its IUPAC name is 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole.

Molecular Properties

Compound Name5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
PubChem CID63205580
Molecular FormulaC10H16ClN3O2
Molecular Weight245.71 g/mol
Exact Mass245.09
IUPAC Name5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole
SMILESCC(C)C(c1c([N+](=O)[O-])ncn1C)C(C)Cl
InChIInChI=1S/C10H16ClN3O2/c1-6(2)8(7(3)11)9-10(14(15)16)12-5-13(9)4/h5-8H,1-4H3
InChIKeySFWZYJLQALRSQD-UHFFFAOYSA-N
XLogP2.70
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.71
LogP ≤ 52.70
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole?
The IUPAC name of 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole (CID 63205580) is 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole.
What is the SMILES notation for 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole?
The canonical SMILES for 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole is CC(C)C(c1c([N+](=O)[O-])ncn1C)C(C)Cl.
What is the InChIKey of 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole?
The InChIKey is SFWZYJLQALRSQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H16ClN3O2/c1-6(2)8(7(3)11)9-10(14(15)16)12-5-13(9)4/h5-8H,1-4H3.
What are the key properties of 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole?
5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole has a molecular weight of 245.71 g/mol, XLogP of 2.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-chloro-4-methylpentan-3-yl)-1-methyl-4-nitroimidazole is sourced from PubChem (CID 63205580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).