[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate

C21H16INO4 — CID 146162131

IUPAC[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate
SMILESCc1cccc(I)c1-c1c(C)cccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16INO4/c1-13-6-3-10-17(22)19(13)20-14(2)7-4-11-18(20)27-21(24)15-8-5-9-16(12-15)23(25)26/h3-12H,1-2H3
InChIKeyCZUKTCMWQJZNPV-UHFFFAOYSA-N
MW473.27 g/mol
LogP5.70
Rot. Bonds4

About [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate

[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate (PubChem CID 146162131) has the molecular formula C21H16INO4 and a molecular weight of 473.27 g/mol. Its IUPAC name is [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate.

Molecular Properties

Compound Name[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate
PubChem CID146162131
Molecular FormulaC21H16INO4
Molecular Weight473.27 g/mol
Exact Mass473.01
IUPAC Name[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate
SMILESCc1cccc(I)c1-c1c(C)cccc1OC(=O)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C21H16INO4/c1-13-6-3-10-17(22)19(13)20-14(2)7-4-11-18(20)27-21(24)15-8-5-9-16(12-15)23(25)26/h3-12H,1-2H3
InChIKeyCZUKTCMWQJZNPV-UHFFFAOYSA-N
XLogP5.70
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500473.27
LogP ≤ 55.70
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'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

[2-[2-(3-nitrobenzoyl)oxyphenyl]phenyl] 3-nitrobenzoate
CID 3090025
(2-nitrophenyl) 3-nitrobenzoate
CID 3339758
ethane;methyl 3-nitrobenzoate
CID 166455377
(2-bromo-4-methylphenyl) 3-nitrobenzoate
CID 675659
(3-nitrobenzoyl) 3-nitrobenzoate
CID 11001597
(2,5-dichlorophenyl) 3-nitrobenzoate
CID 2672079
(4-acetyl-2-methoxyphenyl) 3-nitrobenzoate
CID 8868662
(3-acetylphenyl) 3-nitrobenzoate
CID 785188
3-O-(2,4-dinitrophenyl) 1-O-methyl benzene-1,3-dicarboxylate
CID 175233348
methyl 3-nitrobenzoate;sulfuryl dichloride
CID 160807486
[2-oxo-2-(2,4,6-trimethylphenyl)ethyl] 3-nitrobenzoate
CID 7768454
2-(2,3-dimethylphenoxy)-1-(3-nitrophenyl)ethanone
CID 43612405

Frequently Asked Questions

What is the IUPAC name of [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate?
The IUPAC name of [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate (CID 146162131) is [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate.
What is the SMILES notation for [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate?
The canonical SMILES for [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate is Cc1cccc(I)c1-c1c(C)cccc1OC(=O)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate?
The InChIKey is CZUKTCMWQJZNPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16INO4/c1-13-6-3-10-17(22)19(13)20-14(2)7-4-11-18(20)27-21(24)15-8-5-9-16(12-15)23(25)26/h3-12H,1-2H3.
What are the key properties of [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate?
[2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate has a molecular weight of 473.27 g/mol, XLogP of 5.70, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-(2-iodo-6-methylphenyl)-3-methylphenyl] 3-nitrobenzoate is sourced from PubChem (CID 146162131), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).