2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid

C14H15NO4 — CID 62534780

IUPAC2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C14H15NO4/c16-12-7-3-4-8-13(17)15(12)11-6-2-1-5-10(11)9-14(18)19/h1-2,5-6H,3-4,7-9H2,(H,18,19)
InChIKeyBCDYNUBMESQUEW-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.75
Rot. Bonds3

About 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid

2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid (PubChem CID 62534780) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid.

Molecular Properties

Compound Name2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid
PubChem CID62534780
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid
SMILESO=C(O)Cc1ccccc1N1C(=O)CCCCC1=O
InChIInChI=1S/C14H15NO4/c16-12-7-3-4-8-13(17)15(12)11-6-2-1-5-10(11)9-14(18)19/h1-2,5-6H,3-4,7-9H2,(H,18,19)
InChIKeyBCDYNUBMESQUEW-UHFFFAOYSA-N
XLogP1.75
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.75
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid?
The IUPAC name of 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid (CID 62534780) is 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid.
What is the SMILES notation for 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid?
The canonical SMILES for 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid is O=C(O)Cc1ccccc1N1C(=O)CCCCC1=O.
What is the InChIKey of 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid?
The InChIKey is BCDYNUBMESQUEW-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12-7-3-4-8-13(17)15(12)11-6-2-1-5-10(11)9-14(18)19/h1-2,5-6H,3-4,7-9H2,(H,18,19).
What are the key properties of 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid?
2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid has a molecular weight of 261.28 g/mol, XLogP of 1.75, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,7-dioxoazepan-1-yl)phenyl]acetic acid is sourced from PubChem (CID 62534780), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).