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

C14H8ClNO5 — CID 61355825

IUPAC3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C1C(=O)N(Cc2ccoc2C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C14H8ClNO5/c15-9-3-1-2-8-10(9)16(13(18)11(8)17)6-7-4-5-21-12(7)14(19)20/h1-5H,6H2,(H,19,20)
InChIKeyQWXVGPTXTGUNPN-UHFFFAOYSA-N
MW305.67 g/mol
LogP2.36
Rot. Bonds3

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

3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid (PubChem CID 61355825) has the molecular formula C14H8ClNO5 and a molecular weight of 305.67 g/mol. Its IUPAC name is 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid.

Molecular Properties

Compound Name3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid
PubChem CID61355825
Molecular FormulaC14H8ClNO5
Molecular Weight305.67 g/mol
Exact Mass305.01
IUPAC Name3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid
SMILESO=C1C(=O)N(Cc2ccoc2C(=O)O)c2c(Cl)cccc21
InChIInChI=1S/C14H8ClNO5/c15-9-3-1-2-8-10(9)16(13(18)11(8)17)6-7-4-5-21-12(7)14(19)20/h1-5H,6H2,(H,19,20)
InChIKeyQWXVGPTXTGUNPN-UHFFFAOYSA-N
XLogP2.36
TPSA87.82 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.67
LogP ≤ 52.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid?
The IUPAC name of 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid (CID 61355825) is 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid.
What is the SMILES notation for 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid?
The canonical SMILES for 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid is O=C1C(=O)N(Cc2ccoc2C(=O)O)c2c(Cl)cccc21.
What is the InChIKey of 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid?
The InChIKey is QWXVGPTXTGUNPN-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8ClNO5/c15-9-3-1-2-8-10(9)16(13(18)11(8)17)6-7-4-5-21-12(7)14(19)20/h1-5H,6H2,(H,19,20).
What are the key properties of 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid?
3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid has a molecular weight of 305.67 g/mol, XLogP of 2.36, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[(7-chloro-2,3-dioxoindol-1-yl)methyl]furan-2-carboxylic acid is sourced from PubChem (CID 61355825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).