1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene

C13H9I2N3O7 — CID 162138503

IUPAC1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
SMILESCOc1cc(I)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6INO3.C6H3IN2O4/c1-12-7-3-5(8)2-6(4-7)9(10)11;7-4-1-5(8(10)11)3-6(2-4)9(12)13/h2-4H,1H3;1-3H
InChIKeyZJPQFPJOBIQNGX-UHFFFAOYSA-N
MW573.04 g/mol
LogP4.32
Rot. Bonds4

About 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene

1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene (PubChem CID 162138503) has the molecular formula C13H9I2N3O7 and a molecular weight of 573.04 g/mol. Its IUPAC name is 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene.

Molecular Properties

Compound Name1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
PubChem CID162138503
Molecular FormulaC13H9I2N3O7
Molecular Weight573.04 g/mol
Exact Mass572.85
IUPAC Name1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene
SMILESCOc1cc(I)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1
InChIInChI=1S/C7H6INO3.C6H3IN2O4/c1-12-7-3-5(8)2-6(4-7)9(10)11;7-4-1-5(8(10)11)3-6(2-4)9(12)13/h2-4H,1H3;1-3H
InChIKeyZJPQFPJOBIQNGX-UHFFFAOYSA-N
XLogP4.32
TPSA138.65 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500573.04
LogP ≤ 54.32
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

1-iodo-3-methyl-5-nitrobenzene
CID 19735219
3-methoxy-N,N-dimethyl-5-nitrobenzamide
CID 59352996
chloro 3-methoxy-5-nitrobenzoate
CID 140756231
1-(3,5-dimethoxyphenoxy)-3-fluoro-5-nitrobenzene
CID 80752219
N-[(3-methoxy-5-nitrophenyl)methylidene]hydroxylamine
CID 172625763
3-(3-methoxy-5-nitrophenoxy)propan-1-ol
CID 178030483
1,3-dimethoxy-5-(4-nitrophenyl)benzene
CID 101434697
1-[(3-methoxy-5-nitrophenyl)methyl]pyrrole
CID 81166737
1,3-bis(4-iodophenoxy)-5-nitrobenzene
CID 3092167
1-(3-chlorobutyl)-3-methoxy-5-nitrobenzene
CID 81166187
3-(3-methoxy-5-nitrophenyl)-2,2-dimethylpropan-1-amine
CID 81166304
2-(difluoromethyl)-4-methoxy-6-nitropyridine
CID 118803609

Frequently Asked Questions

What is the IUPAC name of 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene?
The IUPAC name of 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene (CID 162138503) is 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene.
What is the SMILES notation for 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene?
The canonical SMILES for 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene is COc1cc(I)cc([N+](=O)[O-])c1.O=[N+]([O-])c1cc(I)cc([N+](=O)[O-])c1.
What is the InChIKey of 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene?
The InChIKey is ZJPQFPJOBIQNGX-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H6INO3.C6H3IN2O4/c1-12-7-3-5(8)2-6(4-7)9(10)11;7-4-1-5(8(10)11)3-6(2-4)9(12)13/h2-4H,1H3;1-3H.
What are the key properties of 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene?
1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene has a molecular weight of 573.04 g/mol, XLogP of 4.32, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-iodo-3,5-dinitrobenzene;1-iodo-3-methoxy-5-nitrobenzene is sourced from PubChem (CID 162138503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).