5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

C13H14IN3O4 — CID 63112031

IUPAC5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CCN(C(=O)Nc2ccc(I)cc2C(=O)O)CCN1
InChIInChI=1S/C13H14IN3O4/c14-8-1-2-10(9(7-8)12(19)20)16-13(21)17-5-3-11(18)15-4-6-17/h1-2,7H,3-6H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeySWMHBEFGXBGVLG-UHFFFAOYSA-N
MW403.18 g/mol
LogP1.34
Rot. Bonds2

About 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid

5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (PubChem CID 63112031) has the molecular formula C13H14IN3O4 and a molecular weight of 403.18 g/mol. Its IUPAC name is 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.

Molecular Properties

Compound Name5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
PubChem CID63112031
Molecular FormulaC13H14IN3O4
Molecular Weight403.18 g/mol
Exact Mass403.00
IUPAC Name5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid
SMILESO=C1CCN(C(=O)Nc2ccc(I)cc2C(=O)O)CCN1
InChIInChI=1S/C13H14IN3O4/c14-8-1-2-10(9(7-8)12(19)20)16-13(21)17-5-3-11(18)15-4-6-17/h1-2,7H,3-6H2,(H,15,18)(H,16,21)(H,19,20)
InChIKeySWMHBEFGXBGVLG-UHFFFAOYSA-N
XLogP1.34
TPSA98.74 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.18
LogP ≤ 51.34
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

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-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The IUPAC name of 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid (CID 63112031) is 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid.
What is the SMILES notation for 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The canonical SMILES for 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is O=C1CCN(C(=O)Nc2ccc(I)cc2C(=O)O)CCN1.
What is the InChIKey of 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
The InChIKey is SWMHBEFGXBGVLG-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14IN3O4/c14-8-1-2-10(9(7-8)12(19)20)16-13(21)17-5-3-11(18)15-4-6-17/h1-2,7H,3-6H2,(H,15,18)(H,16,21)(H,19,20).
What are the key properties of 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid?
5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid has a molecular weight of 403.18 g/mol, XLogP of 1.34, 2 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-iodo-2-[(5-oxo-1,4-diazepane-1-carbonyl)amino]benzoic acid is sourced from PubChem (CID 63112031), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).