1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole

C12H11IN4O5 — CID 21429120

IUPAC1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole
SMILESCCn1c([N+](=O)[O-])cnc1COc1c(I)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11IN4O5/c1-2-15-10(14-6-11(15)17(20)21)7-22-12-8(13)4-3-5-9(12)16(18)19/h3-6H,2,7H2,1H3
InChIKeyMQBVZUXCCMBXQI-UHFFFAOYSA-N
MW418.15 g/mol
LogP2.90
Rot. Bonds6

About 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole

1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole (PubChem CID 21429120) has the molecular formula C12H11IN4O5 and a molecular weight of 418.15 g/mol. Its IUPAC name is 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole.

Molecular Properties

Compound Name1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole
PubChem CID21429120
Molecular FormulaC12H11IN4O5
Molecular Weight418.15 g/mol
Exact Mass417.98
IUPAC Name1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole
SMILESCCn1c([N+](=O)[O-])cnc1COc1c(I)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11IN4O5/c1-2-15-10(14-6-11(15)17(20)21)7-22-12-8(13)4-3-5-9(12)16(18)19/h3-6H,2,7H2,1H3
InChIKeyMQBVZUXCCMBXQI-UHFFFAOYSA-N
XLogP2.90
TPSA113.33 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500418.15
LogP ≤ 52.90
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-[(2,4-dinitrophenoxy)methyl]-1-ethyl-5-nitroimidazole
CID 21429102
1-ethyl-2-[(4-methylsulfonylphenoxy)methyl]-5-nitroimidazole
CID 21429106
5-chloro-2-[(1-ethyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
CID 21429154
2-[(1-ethyl-5-nitroimidazol-2-yl)methylsulfanyl]pyrimidine
CID 21399790
2-(iodomethyl)-1-methyl-5-nitroimidazole
CID 54503644
(1-ethyl-5-nitroimidazol-2-yl)-pyrazol-1-ylmethanethiol
CID 88839911
1-[2-(2-methyl-5-nitroimidazol-1-yl)ethyl]-4-[(2-nitrophenoxy)methyl]triazole
CID 44582450
1,2,3-tris[(2-nitrophenyl)methoxy]benzene
CID 139940652
3-[(1-methyl-5-nitroimidazol-2-yl)methoxy]benzonitrile
CID 21429078
5-[(2-fluoro-6-nitrophenoxy)methyl]-N-methylpyridin-2-amine
CID 104832417
1-(3-ethoxy-2-iodo-4-nitrophenyl)ethanone
CID 171016537
(5-amino-1,3-thiazol-2-yl)-(1-ethyl-5-nitroimidazol-2-yl)methanethiol
CID 57297838

Frequently Asked Questions

What is the IUPAC name of 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole?
The IUPAC name of 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole (CID 21429120) is 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole.
What is the SMILES notation for 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole?
The canonical SMILES for 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole is CCn1c([N+](=O)[O-])cnc1COc1c(I)cccc1[N+](=O)[O-].
What is the InChIKey of 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole?
The InChIKey is MQBVZUXCCMBXQI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11IN4O5/c1-2-15-10(14-6-11(15)17(20)21)7-22-12-8(13)4-3-5-9(12)16(18)19/h3-6H,2,7H2,1H3.
What are the key properties of 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole?
1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole has a molecular weight of 418.15 g/mol, XLogP of 2.90, 6 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-ethyl-2-[(2-iodo-6-nitrophenoxy)methyl]-5-nitroimidazole is sourced from PubChem (CID 21429120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).