5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid

C15H19IN2O3 — CID 107419932

IUPAC5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid
SMILESCC1CCCC1CNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C15H19IN2O3/c1-9-3-2-4-10(9)8-17-15(21)18-13-6-5-11(16)7-12(13)14(19)20/h5-7,9-10H,2-4,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyUMTZBKXTKLMINE-UHFFFAOYSA-N
MW402.23 g/mol
LogP3.55
Rot. Bonds4

About 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid

5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid (PubChem CID 107419932) has the molecular formula C15H19IN2O3 and a molecular weight of 402.23 g/mol. Its IUPAC name is 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid
PubChem CID107419932
Molecular FormulaC15H19IN2O3
Molecular Weight402.23 g/mol
Exact Mass402.04
IUPAC Name5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid
SMILESCC1CCCC1CNC(=O)Nc1ccc(I)cc1C(=O)O
InChIInChI=1S/C15H19IN2O3/c1-9-3-2-4-10(9)8-17-15(21)18-13-6-5-11(16)7-12(13)14(19)20/h5-7,9-10H,2-4,8H2,1H3,(H,19,20)(H2,17,18,21)
InChIKeyUMTZBKXTKLMINE-UHFFFAOYSA-N
XLogP3.55
TPSA78.43 Ų
H-Bond Donors3
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500402.23
LogP ≤ 53.55
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
The IUPAC name of 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid (CID 107419932) is 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid is CC1CCCC1CNC(=O)Nc1ccc(I)cc1C(=O)O.
What is the InChIKey of 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
The InChIKey is UMTZBKXTKLMINE-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19IN2O3/c1-9-3-2-4-10(9)8-17-15(21)18-13-6-5-11(16)7-12(13)14(19)20/h5-7,9-10H,2-4,8H2,1H3,(H,19,20)(H2,17,18,21).
What are the key properties of 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid?
5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid has a molecular weight of 402.23 g/mol, XLogP of 3.55, 4 rotatable bonds, 3 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(2-methylcyclopentyl)methylcarbamoylamino]benzoic acid is sourced from PubChem (CID 107419932), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).