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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Related Compounds

5-iodo-2-(methylcarbamoylamino)benzoic acid
CID 63111629
2,5-diiodo-N-methylbenzamide
CID 131072416
2-(ethylamino)-5-iodobenzoic acid
CID 68830634
5-(methylcarbamoyl)benzene-1,2,4-tricarboxylic acid
CID 20548798
bis(2-hydroxy-5-iodobenzoic acid);zinc
CID 168801294
4,6-bis(4-iodobenzoyl)benzene-1,3-dicarboxylic acid
CID 23586577
2-(dimethylamino)-5-iodobenzoic acid
CID 66696571
2-bromo-4-iodo-N-methylbenzamide
CID 155462102
4-iodo-N-methyl-2-(2-methylprop-2-enoyl)benzamide
CID 150916314
2-ethenyl-4-iodobenzoic acid
CID 147251599
2-(butan-2-ylcarbamoylamino)-5-iodobenzoic acid
CID 63111617
benzene-1,2,4,5-tetracarboxylic acid;lanthanum
CID 157172767

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).