2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid

C12H13NO5 — CID 43477648

IUPAC2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C12H13NO5/c14-10-3-1-2-4-11(15)13(10)7-9-8(12(16)17)5-6-18-9/h5-6H,1-4,7H2,(H,16,17)
InChIKeyODSIQWLAEMLXLL-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.41
Rot. Bonds3

About 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid

2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid (PubChem CID 43477648) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid.

Molecular Properties

Compound Name2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid
PubChem CID43477648
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid
SMILESO=C(O)c1ccoc1CN1C(=O)CCCCC1=O
InChIInChI=1S/C12H13NO5/c14-10-3-1-2-4-11(15)13(10)7-9-8(12(16)17)5-6-18-9/h5-6H,1-4,7H2,(H,16,17)
InChIKeyODSIQWLAEMLXLL-UHFFFAOYSA-N
XLogP1.41
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.41
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-[(2,6-dioxopiperidin-1-yl)methyl]furan-2-carboxylic acid
CID 43447565
2-[(4-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 62880492
2-[(2-oxoazepan-1-yl)methyl]furan-3-carbohydrazide
CID 63579888
2-[(5-ethyl-1,3-dioxo-4,5,6,6a-tetrahydro-3aH-cyclopenta[c]pyrrol-2-yl)methyl]furan-3-carboxylic acid
CID 114512897
2-(1,4-diazepan-1-ylmethyl)furan-3-carboxylic acid
CID 61397796
4-[(2,7-dioxoazepan-1-yl)methyl]benzoic acid
CID 43446723
2-[(3-methylpiperidin-1-yl)methyl]furan-3-carboxylic acid
CID 43477695
2-[(2,7-dioxoazepan-1-yl)methyl]pyridine-3-carboxylic acid
CID 114198370
2-[2-oxo-2-(piperidin-1-ylamino)ethyl]furan-3-carboxylic acid
CID 112749081
2-[(4,4-dimethyl-2,6-dioxopiperidin-1-yl)methyl]furan-3-carbohydrazide
CID 63581105
2-[(4-methylpyrazol-1-yl)methyl]furan-3-carboxylic acid
CID 60873102
2-[(5-bromo-2-oxo-1-pyridinyl)methyl]furan-3-carboxylic acid
CID 43419431

Frequently Asked Questions

What is the IUPAC name of 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid?
The IUPAC name of 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid (CID 43477648) is 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid.
What is the SMILES notation for 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid?
The canonical SMILES for 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid is O=C(O)c1ccoc1CN1C(=O)CCCCC1=O.
What is the InChIKey of 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid?
The InChIKey is ODSIQWLAEMLXLL-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c14-10-3-1-2-4-11(15)13(10)7-9-8(12(16)17)5-6-18-9/h5-6H,1-4,7H2,(H,16,17).
What are the key properties of 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid?
2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid has a molecular weight of 251.24 g/mol, XLogP of 1.41, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,7-dioxoazepan-1-yl)methyl]furan-3-carboxylic acid is sourced from PubChem (CID 43477648), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).