2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid

C15H15NO3 — CID 54219350

IUPAC2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid
SMILESCC(=O)NC(C(=O)O)C1=CC=CC=C2C=CC=CC21
InChIInChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)13-9-5-3-7-11-6-2-4-8-12(11)13/h2-9,12,14H,1H3,(H,16,17)(H,18,19)
InChIKeyQBLKPMJFLUZEFH-UHFFFAOYSA-N
MW257.29 g/mol
LogP1.74
Rot. Bonds3

About 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid

2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid (PubChem CID 54219350) has the molecular formula C15H15NO3 and a molecular weight of 257.29 g/mol. Its IUPAC name is 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid.

Molecular Properties

Compound Name2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid
PubChem CID54219350
Molecular FormulaC15H15NO3
Molecular Weight257.29 g/mol
Exact Mass257.11
IUPAC Name2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid
SMILESCC(=O)NC(C(=O)O)C1=CC=CC=C2C=CC=CC21
InChIInChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)13-9-5-3-7-11-6-2-4-8-12(11)13/h2-9,12,14H,1H3,(H,16,17)(H,18,19)
InChIKeyQBLKPMJFLUZEFH-UHFFFAOYSA-N
XLogP1.74
TPSA66.40 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500257.29
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid?
The IUPAC name of 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid (CID 54219350) is 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid.
What is the SMILES notation for 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid?
The canonical SMILES for 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid is CC(=O)NC(C(=O)O)C1=CC=CC=C2C=CC=CC21.
What is the InChIKey of 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid?
The InChIKey is QBLKPMJFLUZEFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H15NO3/c1-10(17)16-14(15(18)19)13-9-5-3-7-11-6-2-4-8-12(11)13/h2-9,12,14H,1H3,(H,16,17)(H,18,19).
What are the key properties of 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid?
2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid has a molecular weight of 257.29 g/mol, XLogP of 1.74, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4aH-benzo[7]annulen-5-yl)-2-acetamidoacetic acid is sourced from PubChem (CID 54219350), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).