2-(2,7-dioxoazepan-1-yl)pentanedioic acid

C11H15NO6 — CID 60829501

IUPAC2-(2,7-dioxoazepan-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H15NO6/c13-8-3-1-2-4-9(14)12(8)7(11(17)18)5-6-10(15)16/h7H,1-6H2,(H,15,16)(H,17,18)
InChIKeyCVLQEGAKGXZNCP-UHFFFAOYSA-N
MW257.24 g/mol
LogP0.23
Rot. Bonds5

About 2-(2,7-dioxoazepan-1-yl)pentanedioic acid

2-(2,7-dioxoazepan-1-yl)pentanedioic acid (PubChem CID 60829501) has the molecular formula C11H15NO6 and a molecular weight of 257.24 g/mol. Its IUPAC name is 2-(2,7-dioxoazepan-1-yl)pentanedioic acid.

Molecular Properties

Compound Name2-(2,7-dioxoazepan-1-yl)pentanedioic acid
PubChem CID60829501
Molecular FormulaC11H15NO6
Molecular Weight257.24 g/mol
Exact Mass257.09
IUPAC Name2-(2,7-dioxoazepan-1-yl)pentanedioic acid
SMILESO=C(O)CCC(C(=O)O)N1C(=O)CCCCC1=O
InChIInChI=1S/C11H15NO6/c13-8-3-1-2-4-9(14)12(8)7(11(17)18)5-6-10(15)16/h7H,1-6H2,(H,15,16)(H,17,18)
InChIKeyCVLQEGAKGXZNCP-UHFFFAOYSA-N
XLogP0.23
TPSA111.98 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.24
LogP ≤ 50.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-(4-methyl-2,6-dioxopiperidin-1-yl)pentanedioic acid
CID 62933790
2-(2,7-dioxoazepan-1-yl)-4-methoxybutanoic acid
CID 55075904
2-(2,4,6-trioxo-1,3-diazinan-1-yl)pentanedioic acid
CID 144538559
5-(2,7-dioxoazepan-1-yl)hexanoic acid
CID 82846685
(2S)-2-(2,5-dioxopyrrol-1-yl)pentanedioic acid
CID 82679809
2-(2,7-dioxoazepan-1-yl)-3-phenylpropanoic acid
CID 43446699
2-(1,3-dioxo-3a,4,7,7a-tetrahydroisoindol-2-yl)pentanedioic acid
CID 60827716
2-[4,7-bis(1,3-dicarboxypropyl)-1,4,7-triazonan-1-yl]pentanedioic acid
CID 102518327
4-(2,5-dioxopyrrolidin-1-yl)-4-sulfobutanoic acid
CID 170315067
(2S)-2-[[2-(2-oxoazepan-1-yl)acetyl]amino]pentanedioic acid
CID 61151877
(2R)-2-[(1S,2R,6S,7R,8S,9R)-8,9-dibromo-3,5-dioxo-4-azatricyclo[5.2.1.02,6]decan-4-yl]pentanedioic acid
CID 19564481
2-(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)pentanedioic acid
CID 114512304

Frequently Asked Questions

What is the IUPAC name of 2-(2,7-dioxoazepan-1-yl)pentanedioic acid?
The IUPAC name of 2-(2,7-dioxoazepan-1-yl)pentanedioic acid (CID 60829501) is 2-(2,7-dioxoazepan-1-yl)pentanedioic acid.
What is the SMILES notation for 2-(2,7-dioxoazepan-1-yl)pentanedioic acid?
The canonical SMILES for 2-(2,7-dioxoazepan-1-yl)pentanedioic acid is O=C(O)CCC(C(=O)O)N1C(=O)CCCCC1=O.
What is the InChIKey of 2-(2,7-dioxoazepan-1-yl)pentanedioic acid?
The InChIKey is CVLQEGAKGXZNCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H15NO6/c13-8-3-1-2-4-9(14)12(8)7(11(17)18)5-6-10(15)16/h7H,1-6H2,(H,15,16)(H,17,18).
What are the key properties of 2-(2,7-dioxoazepan-1-yl)pentanedioic acid?
2-(2,7-dioxoazepan-1-yl)pentanedioic acid has a molecular weight of 257.24 g/mol, XLogP of 0.23, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,7-dioxoazepan-1-yl)pentanedioic acid is sourced from PubChem (CID 60829501), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).