2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid

C10H11IN2O2 — CID 90930125

IUPAC2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid
SMILESC/N=C(\NC)c1ccc(I)cc1C(=O)O
InChIInChI=1S/C10H11IN2O2/c1-12-9(13-2)7-4-3-6(11)5-8(7)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
InChIKeyBXMGIZLDIKSCAE-UHFFFAOYSA-N
MW318.11 g/mol
LogP1.59
Rot. Bonds2

About 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid

2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid (PubChem CID 90930125) has the molecular formula C10H11IN2O2 and a molecular weight of 318.11 g/mol. Its IUPAC name is 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid.

Molecular Properties

Compound Name2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid
PubChem CID90930125
Molecular FormulaC10H11IN2O2
Molecular Weight318.11 g/mol
Exact Mass317.99
IUPAC Name2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid
SMILESC/N=C(\NC)c1ccc(I)cc1C(=O)O
InChIInChI=1S/C10H11IN2O2/c1-12-9(13-2)7-4-3-6(11)5-8(7)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15)
InChIKeyBXMGIZLDIKSCAE-UHFFFAOYSA-N
XLogP1.59
TPSA61.69 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500318.11
LogP ≤ 51.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid?
The IUPAC name of 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid (CID 90930125) is 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid.
What is the SMILES notation for 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid?
The canonical SMILES for 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid is C/N=C(\NC)c1ccc(I)cc1C(=O)O.
What is the InChIKey of 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid?
The InChIKey is BXMGIZLDIKSCAE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11IN2O2/c1-12-9(13-2)7-4-3-6(11)5-8(7)10(14)15/h3-5H,1-2H3,(H,12,13)(H,14,15).
What are the key properties of 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid?
2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid has a molecular weight of 318.11 g/mol, XLogP of 1.59, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(N,N'-dimethylcarbamimidoyl)-5-iodobenzoic acid is sourced from PubChem (CID 90930125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).