1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene

C15H13FI2N2O6 — CID 158839893

IUPAC1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
SMILESCOCCOc1ccc(I)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(I)ccc1F
InChIInChI=1S/C9H10INO4.C6H3FINO2/c1-14-4-5-15-9-3-2-7(10)6-8(9)11(12)13;7-5-2-1-4(8)3-6(5)9(10)11/h2-3,6H,4-5H2,1H3;1-3H
InChIKeyIYCJPKOTPPTOCF-UHFFFAOYSA-N
MW590.08 g/mol
LogP4.56
Rot. Bonds6

About 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene

1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene (PubChem CID 158839893) has the molecular formula C15H13FI2N2O6 and a molecular weight of 590.08 g/mol. Its IUPAC name is 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene.

Molecular Properties

Compound Name1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
PubChem CID158839893
Molecular FormulaC15H13FI2N2O6
Molecular Weight590.08 g/mol
Exact Mass589.88
IUPAC Name1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene
SMILESCOCCOc1ccc(I)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(I)ccc1F
InChIInChI=1S/C9H10INO4.C6H3FINO2/c1-14-4-5-15-9-3-2-7(10)6-8(9)11(12)13;7-5-2-1-4(8)3-6(5)9(10)11/h2-3,6H,4-5H2,1H3;1-3H
InChIKeyIYCJPKOTPPTOCF-UHFFFAOYSA-N
XLogP4.56
TPSA104.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500590.08
LogP ≤ 54.56
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
2-(4-iodo-2-nitrophenoxy)-N-methylethanamine
CID 66080361
trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide
CID 75176094
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
1-fluoro-2-(2-methoxyethoxy)-3-nitrobenzene
CID 53255698
4-bromo-1-fluoro-2-(4-iodo-2-nitrophenoxy)benzene
CID 114673280
4-chloro-1-[2-(4-methoxyphenoxy)ethoxy]-2-nitrobenzene
CID 7714405
2-fluoro-5-[2-(2-methoxyethoxy)ethoxy]-4-nitrobenzoic acid
CID 104699239
1-fluoro-3-(2-methoxyethoxy)-2-nitrobenzene
CID 53255561
1-(3-bromopropoxy)-4-fluoro-2-nitrobenzene
CID 62368338
4-fluoro-1-[(4-iodophenyl)methoxy]-2-nitrobenzene
CID 65491329
(3,4-dimethoxyphenyl)-(4-fluoro-3-nitrophenyl)methanone
CID 142658241

Frequently Asked Questions

What is the IUPAC name of 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene?
The IUPAC name of 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene (CID 158839893) is 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene.
What is the SMILES notation for 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene?
The canonical SMILES for 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene is COCCOc1ccc(I)cc1[N+](=O)[O-].O=[N+]([O-])c1cc(I)ccc1F.
What is the InChIKey of 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene?
The InChIKey is IYCJPKOTPPTOCF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10INO4.C6H3FINO2/c1-14-4-5-15-9-3-2-7(10)6-8(9)11(12)13;7-5-2-1-4(8)3-6(5)9(10)11/h2-3,6H,4-5H2,1H3;1-3H.
What are the key properties of 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene?
1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene has a molecular weight of 590.08 g/mol, XLogP of 4.56, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-fluoro-4-iodo-2-nitrobenzene;4-iodo-1-(2-methoxyethoxy)-2-nitrobenzene is sourced from PubChem (CID 158839893), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).