1-chloro-5-iodo-3-methyl-2-nitrobenzene

C7H5ClINO2 — CID 131166880

IUPAC1-chloro-5-iodo-3-methyl-2-nitrobenzene
SMILESCc1cc(I)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H5ClINO2/c1-4-2-5(9)3-6(8)7(4)10(11)12/h2-3H,1H3
InChIKeyWZXFPVUKKBWKSD-UHFFFAOYSA-N
MW297.48 g/mol
LogP3.16
Rot. Bonds1

About 1-chloro-5-iodo-3-methyl-2-nitrobenzene

1-chloro-5-iodo-3-methyl-2-nitrobenzene (PubChem CID 131166880) has the molecular formula C7H5ClINO2 and a molecular weight of 297.48 g/mol. Its IUPAC name is 1-chloro-5-iodo-3-methyl-2-nitrobenzene.

Molecular Properties

Compound Name1-chloro-5-iodo-3-methyl-2-nitrobenzene
PubChem CID131166880
Molecular FormulaC7H5ClINO2
Molecular Weight297.48 g/mol
Exact Mass296.91
IUPAC Name1-chloro-5-iodo-3-methyl-2-nitrobenzene
SMILESCc1cc(I)cc(Cl)c1[N+](=O)[O-]
InChIInChI=1S/C7H5ClINO2/c1-4-2-5(9)3-6(8)7(4)10(11)12/h2-3H,1H3
InChIKeyWZXFPVUKKBWKSD-UHFFFAOYSA-N
XLogP3.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.48
LogP ≤ 53.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

5-iodo-1,3-dimethyl-2-nitrobenzene
CID 11311944
3-chloro-5-methyl-4-nitrobenzenethiol
CID 130864737
3-chloro-5-methyl-4-nitroaniline
CID 130951026
3-chloro-5-methyl-4-nitrobenzenesulfonamide
CID 135743483
1,3-dichloro-4,5-dimethyl-2-nitrobenzene
CID 20726985
2-(3-chloro-5-iodo-2-nitrophenyl)acetonitrile
CID 171006976
1,5-dichloro-2,3,4-trinitrobenzene
CID 172863590
2-bromo-1-(2-chloro-4-iodo-6-methylphenyl)ethanone
CID 171004392
1,2-dichloro-4-fluoro-5-methyl-3-nitrobenzene
CID 175351754
1-chloro-5-methyl-3-methylsulfanyl-2-nitrobenzene
CID 130935670
1,2,5-trichloro-4-methyl-3-nitrobenzene
CID 71376791
1-chloro-2,4-dimethyl-3-nitrobenzene
CID 20508440

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-iodo-3-methyl-2-nitrobenzene?
The IUPAC name of 1-chloro-5-iodo-3-methyl-2-nitrobenzene (CID 131166880) is 1-chloro-5-iodo-3-methyl-2-nitrobenzene.
What is the SMILES notation for 1-chloro-5-iodo-3-methyl-2-nitrobenzene?
The canonical SMILES for 1-chloro-5-iodo-3-methyl-2-nitrobenzene is Cc1cc(I)cc(Cl)c1[N+](=O)[O-].
What is the InChIKey of 1-chloro-5-iodo-3-methyl-2-nitrobenzene?
The InChIKey is WZXFPVUKKBWKSD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H5ClINO2/c1-4-2-5(9)3-6(8)7(4)10(11)12/h2-3H,1H3.
What are the key properties of 1-chloro-5-iodo-3-methyl-2-nitrobenzene?
1-chloro-5-iodo-3-methyl-2-nitrobenzene has a molecular weight of 297.48 g/mol, XLogP of 3.16, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-iodo-3-methyl-2-nitrobenzene is sourced from PubChem (CID 131166880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).