(2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid

C13H13BrO3 — CID 139378543

IUPAC(2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIInChI=1S/C13H13BrO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+
InChIKeyGCPGLVNWROVRRR-VQHVLOKHSA-N
MW297.15 g/mol
LogP2.83
Rot. Bonds1

About (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid

(2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid (PubChem CID 139378543) has the molecular formula C13H13BrO3 and a molecular weight of 297.15 g/mol. Its IUPAC name is (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid.

Molecular Properties

Compound Name(2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
PubChem CID139378543
Molecular FormulaC13H13BrO3
Molecular Weight297.15 g/mol
Exact Mass296.00
IUPAC Name(2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid
SMILESO=C(O)/C=C1\CCCc2cc(Br)ccc2C1O
InChIInChI=1S/C13H13BrO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+
InChIKeyGCPGLVNWROVRRR-VQHVLOKHSA-N
XLogP2.83
TPSA57.53 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500297.15
LogP ≤ 52.83
H-Bond Donors ≤ 52
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-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
The IUPAC name of (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid (CID 139378543) is (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid.
What is the SMILES notation for (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
The canonical SMILES for (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid is O=C(O)/C=C1\CCCc2cc(Br)ccc2C1O.
What is the InChIKey of (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
The InChIKey is GCPGLVNWROVRRR-VQHVLOKHSA-N. The full InChI is InChI=1S/C13H13BrO3/c14-10-4-5-11-8(6-10)2-1-3-9(13(11)17)7-12(15)16/h4-7,13,17H,1-3H2,(H,15,16)/b9-7+.
What are the key properties of (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid?
(2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid has a molecular weight of 297.15 g/mol, XLogP of 2.83, 1 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (2E)-2-(2-bromo-5-hydroxy-5,7,8,9-tetrahydrobenzo[7]annulen-6-ylidene)acetic acid is sourced from PubChem (CID 139378543), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).