4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid

C14H15NO4 — CID 43446723

IUPAC4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C14H15NO4/c16-12-3-1-2-4-13(17)15(12)9-10-5-7-11(8-6-10)14(18)19/h5-8H,1-4,9H2,(H,18,19)
InChIKeyUQAHIKPFMYOWGN-UHFFFAOYSA-N
MW261.28 g/mol
LogP1.81
Rot. Bonds3

About 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid

4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid (PubChem CID 43446723) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid.

Molecular Properties

Compound Name4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
PubChem CID43446723
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
SMILESO=C(O)c1ccc(CN2C(=O)CCCCC2=O)cc1
InChIInChI=1S/C14H15NO4/c16-12-3-1-2-4-13(17)15(12)9-10-5-7-11(8-6-10)14(18)19/h5-8H,1-4,9H2,(H,18,19)
InChIKeyUQAHIKPFMYOWGN-UHFFFAOYSA-N
XLogP1.81
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 ≤ 51.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

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CID 20885436
4-[[(3S)-3-amino-2,5-dioxopyrrolidin-1-yl]methyl]benzoic acid
CID 59737379
1-[(4-ethylphenyl)methyl]piperidine-2,6-dione
CID 82128665
1-[[4-(piperazine-1-carbonyl)phenyl]methyl]pyrrolidine-2,5-dione;hydrochloride
CID 119401688
4-(3-methyl-2,5-dioxoimidazolidin-1-yl)butanoic acid;4-[(3-methyl-2,5-dioxoimidazolidin-1-yl)methyl]benzoic acid
CID 70477882
(2-amino-2-oxoethyl) 4-[(2,5-dioxopyrrolidin-1-yl)methyl]benzoate
CID 32939173
4-[(2,5-dioxopyrrolidin-1-yl)methyl]-N-[[4-(pyrrolidine-1-carbonyl)phenyl]methyl]benzamide
CID 167938471
2-[[4-[(2-oxopyrrolidin-1-yl)methyl]benzoyl]amino]acetic acid
CID 119137095
4-[(1,3-dioxo-6,7,8,8a-tetrahydro-5H-imidazo[1,5-a]pyridin-2-yl)methyl]benzoic acid
CID 167811363
N,N-dimethyl-4-[(2-oxopyrrolidin-1-yl)methyl]benzamide
CID 94870727
1-[[4-[4-[(4-chlorophenyl)methyl]-1,4-diazepane-1-carbonyl]phenyl]methyl]pyrrolidine-2,5-dione
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Frequently Asked Questions

What is the IUPAC name of 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid?
The IUPAC name of 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid (CID 43446723) is 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid.
What is the SMILES notation for 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid?
The canonical SMILES for 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid is O=C(O)c1ccc(CN2C(=O)CCCCC2=O)cc1.
What is the InChIKey of 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid?
The InChIKey is UQAHIKPFMYOWGN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15NO4/c16-12-3-1-2-4-13(17)15(12)9-10-5-7-11(8-6-10)14(18)19/h5-8H,1-4,9H2,(H,18,19).
What are the key properties of 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid?
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid has a molecular weight of 261.28 g/mol, XLogP of 1.81, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid is sourced from PubChem (CID 43446723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).