1-chloro-3-iodo-2,4-dinitrobenzene

C6H2ClIN2O4 — CID 87721724

IUPAC1-chloro-3-iodo-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1I
InChIInChI=1S/C6H2ClIN2O4/c7-3-1-2-4(9(11)12)5(8)6(3)10(13)14/h1-2H
InChIKeyPWXONCXJVPCXGW-UHFFFAOYSA-N
MW328.45 g/mol
LogP2.76
Rot. Bonds2

About 1-chloro-3-iodo-2,4-dinitrobenzene

1-chloro-3-iodo-2,4-dinitrobenzene (PubChem CID 87721724) has the molecular formula C6H2ClIN2O4 and a molecular weight of 328.45 g/mol. Its IUPAC name is 1-chloro-3-iodo-2,4-dinitrobenzene.

Molecular Properties

Compound Name1-chloro-3-iodo-2,4-dinitrobenzene
PubChem CID87721724
Molecular FormulaC6H2ClIN2O4
Molecular Weight328.45 g/mol
Exact Mass327.87
IUPAC Name1-chloro-3-iodo-2,4-dinitrobenzene
SMILESO=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1I
InChIInChI=1S/C6H2ClIN2O4/c7-3-1-2-4(9(11)12)5(8)6(3)10(13)14/h1-2H
InChIKeyPWXONCXJVPCXGW-UHFFFAOYSA-N
XLogP2.76
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.45
LogP ≤ 52.76
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-iodo-1,3,4,5-tetranitrobenzene
CID 13333982
3,6-dichloro-2-nitroaniline
CID 3576459
2-(6-chloro-2,3-dinitrophenyl)acetaldehyde
CID 54324758
2,6-diiodo-3-nitrophenol
CID 54168708
N-butyl-3-chloro-2,6-dinitroaniline
CID 11832572
(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118
1,4-dichloro-2-nitro-3-(trifluoromethyl)benzene
CID 142650771
6-chloro-2-iodo-3-nitropyridine
CID 130882718
3-chloro-6-nitrophthalaldehyde
CID 171006758
4-chloro-2-(2,5-dichlorophenyl)-1-nitrobenzene
CID 19878908
1-chloro-5-iodo-3-methyl-2-nitrobenzene
CID 131166880
3-chloro-6-fluoro-2-nitroaniline
CID 123133688

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-iodo-2,4-dinitrobenzene?
The IUPAC name of 1-chloro-3-iodo-2,4-dinitrobenzene (CID 87721724) is 1-chloro-3-iodo-2,4-dinitrobenzene.
What is the SMILES notation for 1-chloro-3-iodo-2,4-dinitrobenzene?
The canonical SMILES for 1-chloro-3-iodo-2,4-dinitrobenzene is O=[N+]([O-])c1ccc(Cl)c([N+](=O)[O-])c1I.
What is the InChIKey of 1-chloro-3-iodo-2,4-dinitrobenzene?
The InChIKey is PWXONCXJVPCXGW-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H2ClIN2O4/c7-3-1-2-4(9(11)12)5(8)6(3)10(13)14/h1-2H.
What are the key properties of 1-chloro-3-iodo-2,4-dinitrobenzene?
1-chloro-3-iodo-2,4-dinitrobenzene has a molecular weight of 328.45 g/mol, XLogP of 2.76, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-iodo-2,4-dinitrobenzene is sourced from PubChem (CID 87721724), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).