1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole

C10H8ClN3O3 — CID 142498100

IUPAC1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole
SMILESCOc1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C10H8ClN3O3/c1-17-9-4-7(2-3-8(9)11)13-5-10(12-6-13)14(15)16/h2-6H,1H3
InChIKeyDQYLEBUOXLWXJA-UHFFFAOYSA-N
MW253.65 g/mol
LogP2.44
Rot. Bonds3

About 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole

1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole (PubChem CID 142498100) has the molecular formula C10H8ClN3O3 and a molecular weight of 253.65 g/mol. Its IUPAC name is 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole.

Molecular Properties

Compound Name1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole
PubChem CID142498100
Molecular FormulaC10H8ClN3O3
Molecular Weight253.65 g/mol
Exact Mass253.03
IUPAC Name1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole
SMILESCOc1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl
InChIInChI=1S/C10H8ClN3O3/c1-17-9-4-7(2-3-8(9)11)13-5-10(12-6-13)14(15)16/h2-6H,1H3
InChIKeyDQYLEBUOXLWXJA-UHFFFAOYSA-N
XLogP2.44
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.65
LogP ≤ 52.44
H-Bond Donors ≤ 50
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 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole?
The IUPAC name of 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole (CID 142498100) is 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole.
What is the SMILES notation for 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole?
The canonical SMILES for 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole is COc1cc(-n2cnc([N+](=O)[O-])c2)ccc1Cl.
What is the InChIKey of 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole?
The InChIKey is DQYLEBUOXLWXJA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8ClN3O3/c1-17-9-4-7(2-3-8(9)11)13-5-10(12-6-13)14(15)16/h2-6H,1H3.
What are the key properties of 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole?
1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole has a molecular weight of 253.65 g/mol, XLogP of 2.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-chloro-3-methoxyphenyl)-4-nitroimidazole is sourced from PubChem (CID 142498100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).