1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole

C11H10ClN3O3 — CID 24650224

IUPAC1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
SMILESCOc1ccc(Cl)cc1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O3/c1-18-10-3-2-9(12)4-8(10)5-14-6-11(13-7-14)15(16)17/h2-4,6-7H,5H2,1H3
InChIKeyXVWQTBXLIBNSBB-UHFFFAOYSA-N
MW267.67 g/mol
LogP2.50
Rot. Bonds4

About 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole

1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole (PubChem CID 24650224) has the molecular formula C11H10ClN3O3 and a molecular weight of 267.67 g/mol. Its IUPAC name is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole.

Molecular Properties

Compound Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
PubChem CID24650224
Molecular FormulaC11H10ClN3O3
Molecular Weight267.67 g/mol
Exact Mass267.04
IUPAC Name1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole
SMILESCOc1ccc(Cl)cc1Cn1cnc([N+](=O)[O-])c1
InChIInChI=1S/C11H10ClN3O3/c1-18-10-3-2-9(12)4-8(10)5-14-6-11(13-7-14)15(16)17/h2-4,6-7H,5H2,1H3
InChIKeyXVWQTBXLIBNSBB-UHFFFAOYSA-N
XLogP2.50
TPSA70.19 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.67
LogP ≤ 52.50
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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Related Compounds

1-[(4-methoxy-3-nitrophenyl)methyl]-4-nitroimidazole
CID 1424792
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitropyrazole-3-carboxylic acid
CID 107345631
1-[(5-chloro-2-methoxyphenyl)methyl]pyrrole-3-carbaldehyde
CID 66407918
2-chloro-7,8-dimethyl-3-[(4-nitroimidazol-1-yl)methyl]quinoline
CID 24650163
1-(3,4-dimethoxyphenyl)-4-nitroimidazole
CID 53231877
3-(3-chlorophenyl)-5-[(4-nitroimidazol-1-yl)methyl]-1,2,4-oxadiazole
CID 24650187
N-methyl-4-nitro-2-[(4-nitroimidazol-1-yl)methyl]aniline
CID 62208516
1-[(5-chloro-2-methoxyphenyl)methyl]-4,5-dimethylimidazole
CID 115624836
1-[2-[4-[(2S,3R)-4-(3,4-dimethoxyphenyl)-2,3-dimethylbutyl]-2-methoxyphenoxy]ethyl]-4-nitroimidazole
CID 86306096
N-methyl-2-nitro-6-[(4-nitroimidazol-1-yl)methyl]aniline
CID 107351765
N-[(5-chloro-2-methoxyphenyl)methyl]-N-methyl-3-nitroimidazo[1,2-b]pyridazin-6-amine
CID 133432313
N-(2,4-dimethoxyphenyl)-2-(4-nitroimidazol-1-yl)acetamide
CID 690914

Frequently Asked Questions

What is the IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole?
The IUPAC name of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole (CID 24650224) is 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole.
What is the SMILES notation for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole?
The canonical SMILES for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole is COc1ccc(Cl)cc1Cn1cnc([N+](=O)[O-])c1.
What is the InChIKey of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole?
The InChIKey is XVWQTBXLIBNSBB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10ClN3O3/c1-18-10-3-2-9(12)4-8(10)5-14-6-11(13-7-14)15(16)17/h2-4,6-7H,5H2,1H3.
What are the key properties of 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole?
1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole has a molecular weight of 267.67 g/mol, XLogP of 2.50, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(5-chloro-2-methoxyphenyl)methyl]-4-nitroimidazole is sourced from PubChem (CID 24650224), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).