iodo 4-methylbenzoate;methanamine

C9H12INO2 — CID 142260547

IUPACiodo 4-methylbenzoate;methanamine
SMILESCN.Cc1ccc(C(=O)OI)cc1
InChIInChI=1S/C8H7IO2.CH5N/c1-6-2-4-7(5-3-6)8(10)11-9;1-2/h2-5H,1H3;2H2,1H3
InChIKeyDCXMLZHAPNYLNZ-UHFFFAOYSA-N
MW293.10 g/mol
LogP2.08
Rot. Bonds1

About iodo 4-methylbenzoate;methanamine

iodo 4-methylbenzoate;methanamine (PubChem CID 142260547) has the molecular formula C9H12INO2 and a molecular weight of 293.10 g/mol. Its IUPAC name is iodo 4-methylbenzoate;methanamine.

Molecular Properties

Compound Nameiodo 4-methylbenzoate;methanamine
PubChem CID142260547
Molecular FormulaC9H12INO2
Molecular Weight293.10 g/mol
Exact Mass292.99
IUPAC Nameiodo 4-methylbenzoate;methanamine
SMILESCN.Cc1ccc(C(=O)OI)cc1
InChIInChI=1S/C8H7IO2.CH5N/c1-6-2-4-7(5-3-6)8(10)11-9;1-2/h2-5H,1H3;2H2,1H3
InChIKeyDCXMLZHAPNYLNZ-UHFFFAOYSA-N
XLogP2.08
TPSA52.32 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500293.10
LogP ≤ 52.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

methyl 4-methylbenzoate
CID 91113291
methyl 4-methylbenzoate
CID 7455
ethyl 4-methylbenzoate;hydrochloride
CID 172804692
ethane;ethyl 4-methylbenzoate
CID 142095143
[3-(4-methylphenyl)-3-oxopropyl] 4-methylbenzoate
CID 157120542
[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate
CID 576898
4-(4-methylbenzoyl)oxybutanoic acid
CID 123794661
carboxy 4-methylbenzenecarboperoxoate
CID 18373615
methane;[4-(4-methylbenzoyl)oxyphenyl] 4-methylbenzoate;bis((4-methylphenyl) 4-methylbenzoate)
CID 157062010
3-(4-methylbenzoyl)oxybutan-2-yl 4-methylbenzoate
CID 71272137
phosphoroso 4-methylbenzoate
CID 91387591
carbonofluoridoyl 4-methylbenzoate
CID 143461298

Frequently Asked Questions

What is the IUPAC name of iodo 4-methylbenzoate;methanamine?
The IUPAC name of iodo 4-methylbenzoate;methanamine (CID 142260547) is iodo 4-methylbenzoate;methanamine.
What is the SMILES notation for iodo 4-methylbenzoate;methanamine?
The canonical SMILES for iodo 4-methylbenzoate;methanamine is CN.Cc1ccc(C(=O)OI)cc1.
What is the InChIKey of iodo 4-methylbenzoate;methanamine?
The InChIKey is DCXMLZHAPNYLNZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7IO2.CH5N/c1-6-2-4-7(5-3-6)8(10)11-9;1-2/h2-5H,1H3;2H2,1H3.
What are the key properties of iodo 4-methylbenzoate;methanamine?
iodo 4-methylbenzoate;methanamine has a molecular weight of 293.10 g/mol, XLogP of 2.08, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for iodo 4-methylbenzoate;methanamine is sourced from PubChem (CID 142260547), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).