1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene

C9H10INO4 — CID 67174257

IUPAC1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
SMILESCOC(I)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10INO4/c1-14-9(10)6-15-8-4-2-3-7(5-8)11(12)13/h2-5,9H,6H2,1H3
InChIKeyJRAXWTBOBPBFRP-UHFFFAOYSA-N
MW323.09 g/mol
LogP2.38
Rot. Bonds5

About 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene

1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene (PubChem CID 67174257) has the molecular formula C9H10INO4 and a molecular weight of 323.09 g/mol. Its IUPAC name is 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene.

Molecular Properties

Compound Name1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
PubChem CID67174257
Molecular FormulaC9H10INO4
Molecular Weight323.09 g/mol
Exact Mass322.97
IUPAC Name1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
SMILESCOC(I)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H10INO4/c1-14-9(10)6-15-8-4-2-3-7(5-8)11(12)13/h2-5,9H,6H2,1H3
InChIKeyJRAXWTBOBPBFRP-UHFFFAOYSA-N
XLogP2.38
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500323.09
LogP ≤ 52.38
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'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-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
CID 65011553
1-methoxy-3-(3-nitrophenoxy)propan-2-one
CID 107508001
1-nitro-3-[[3-[(3-nitrophenyl)methoxy]phenoxy]methyl]benzene
CID 3841290
1-nitro-3-octoxybenzene
CID 3442932
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
1-methoxy-3-nitrobenzene;molecular nitrogen;hydrochloride
CID 173306835
4-(3-nitrophenoxy)butan-2-one
CID 60693072
2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475

Frequently Asked Questions

What is the IUPAC name of 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene?
The IUPAC name of 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene (CID 67174257) is 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene.
What is the SMILES notation for 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene?
The canonical SMILES for 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene is COC(I)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene?
The InChIKey is JRAXWTBOBPBFRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO4/c1-14-9(10)6-15-8-4-2-3-7(5-8)11(12)13/h2-5,9H,6H2,1H3.
What are the key properties of 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene?
1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene has a molecular weight of 323.09 g/mol, XLogP of 2.38, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene is sourced from PubChem (CID 67174257), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).