(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid

C13H11BrO3 — CID 155676462

IUPAC(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H11BrO3/c14-10-5-4-8-2-1-3-9(6-12(15)16)13(17)11(8)7-10/h4-7H,1-3H2,(H,15,16)/b9-6+
InChIKeyMNTABAJSPSKTFP-RMKNXTFCSA-N
MW295.13 g/mol
LogP2.98
Rot. Bonds1

About (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid

(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid (PubChem CID 155676462) has the molecular formula C13H11BrO3 and a molecular weight of 295.13 g/mol. Its IUPAC name is (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid
PubChem CID155676462
Molecular FormulaC13H11BrO3
Molecular Weight295.13 g/mol
Exact Mass293.99
IUPAC Name(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCc2ccc(Br)cc2C1=O
InChIInChI=1S/C13H11BrO3/c14-10-5-4-8-2-1-3-9(6-12(15)16)13(17)11(8)7-10/h4-7H,1-3H2,(H,15,16)/b9-6+
InChIKeyMNTABAJSPSKTFP-RMKNXTFCSA-N
XLogP2.98
TPSA54.37 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.13
LogP ≤ 52.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid?
The IUPAC name of (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid (CID 155676462) is (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid is O=C(O)/C=C1\CCCc2ccc(Br)cc2C1=O.
What is the InChIKey of (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid?
The InChIKey is MNTABAJSPSKTFP-RMKNXTFCSA-N. The full InChI is InChI=1S/C13H11BrO3/c14-10-5-4-8-2-1-3-9(6-12(15)16)13(17)11(8)7-10/h4-7H,1-3H2,(H,15,16)/b9-6+.
What are the key properties of (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid?
(2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid has a molecular weight of 295.13 g/mol, XLogP of 2.98, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(3-bromo-5-oxo-8,9-dihydro-7H-benzo[7]annulen-6-ylidene)acetic acid is sourced from PubChem (CID 155676462), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).