2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid

C16H13NO4 — CID 57131980

IUPAC2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H13NO4/c1-21-16(20)13(15(18)19)11-7-4-6-10-9-5-2-3-8-12(9)17-14(10)11/h2-8,13,17H,1H3,(H,18,19)
InChIKeyBBKYXFLRRDTZOX-UHFFFAOYSA-N
MW283.28 g/mol
LogP2.66
Rot. Bonds3

About 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid

2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid (PubChem CID 57131980) has the molecular formula C16H13NO4 and a molecular weight of 283.28 g/mol. Its IUPAC name is 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid.

Molecular Properties

Compound Name2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid
PubChem CID57131980
Molecular FormulaC16H13NO4
Molecular Weight283.28 g/mol
Exact Mass283.08
IUPAC Name2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid
SMILESCOC(=O)C(C(=O)O)c1cccc2c1[nH]c1ccccc12
InChIInChI=1S/C16H13NO4/c1-21-16(20)13(15(18)19)11-7-4-6-10-9-5-2-3-8-12(9)17-14(10)11/h2-8,13,17H,1H3,(H,18,19)
InChIKeyBBKYXFLRRDTZOX-UHFFFAOYSA-N
XLogP2.66
TPSA79.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.28
LogP ≤ 52.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid?
The IUPAC name of 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid (CID 57131980) is 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid.
What is the SMILES notation for 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid?
The canonical SMILES for 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid is COC(=O)C(C(=O)O)c1cccc2c1[nH]c1ccccc12.
What is the InChIKey of 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid?
The InChIKey is BBKYXFLRRDTZOX-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H13NO4/c1-21-16(20)13(15(18)19)11-7-4-6-10-9-5-2-3-8-12(9)17-14(10)11/h2-8,13,17H,1H3,(H,18,19).
What are the key properties of 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid?
2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid has a molecular weight of 283.28 g/mol, XLogP of 2.66, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(9H-carbazol-1-yl)-3-methoxy-3-oxopropanoic acid is sourced from PubChem (CID 57131980), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).