5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole

C8H11N3O2 — CID 147867083

IUPAC5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
SMILESCn1c(CC2CC2)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O2/c1-10-7(4-6-2-3-6)5-9-8(10)11(12)13/h5-6H,2-4H2,1H3
InChIKeyHXWLVFWXQUEHNR-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.28
Rot. Bonds3

About 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole

5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole (PubChem CID 147867083) has the molecular formula C8H11N3O2 and a molecular weight of 181.19 g/mol. Its IUPAC name is 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole.

Molecular Properties

Compound Name5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
PubChem CID147867083
Molecular FormulaC8H11N3O2
Molecular Weight181.19 g/mol
Exact Mass181.09
IUPAC Name5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole
SMILESCn1c(CC2CC2)cnc1[N+](=O)[O-]
InChIInChI=1S/C8H11N3O2/c1-10-7(4-6-2-3-6)5-9-8(10)11(12)13/h5-6H,2-4H2,1H3
InChIKeyHXWLVFWXQUEHNR-UHFFFAOYSA-N
XLogP1.28
TPSA60.96 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole?
The IUPAC name of 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole (CID 147867083) is 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole.
What is the SMILES notation for 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole?
The canonical SMILES for 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole is Cn1c(CC2CC2)cnc1[N+](=O)[O-].
What is the InChIKey of 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole?
The InChIKey is HXWLVFWXQUEHNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H11N3O2/c1-10-7(4-6-2-3-6)5-9-8(10)11(12)13/h5-6H,2-4H2,1H3.
What are the key properties of 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole?
5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole has a molecular weight of 181.19 g/mol, XLogP of 1.28, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(cyclopropylmethyl)-1-methyl-2-nitroimidazole is sourced from PubChem (CID 147867083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).