2-(2-acridin-9-ylethenyl)-4-bromophenol

C21H14BrNO — CID 3103972

IUPAC2-(2-acridin-9-ylethenyl)-4-bromophenol
SMILESOc1ccc(Br)cc1C=Cc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H14BrNO/c22-15-10-12-21(24)14(13-15)9-11-16-17-5-1-3-7-19(17)23-20-8-4-2-6-18(16)20/h1-13,24H
InChIKeyFSMQDPTVDZSEJC-UHFFFAOYSA-N
MW376.25 g/mol
LogP6.03
Rot. Bonds2

About 2-(2-acridin-9-ylethenyl)-4-bromophenol

2-(2-acridin-9-ylethenyl)-4-bromophenol (PubChem CID 3103972) has the molecular formula C21H14BrNO and a molecular weight of 376.25 g/mol. Its IUPAC name is 2-(2-acridin-9-ylethenyl)-4-bromophenol.

Molecular Properties

Compound Name2-(2-acridin-9-ylethenyl)-4-bromophenol
PubChem CID3103972
Molecular FormulaC21H14BrNO
Molecular Weight376.25 g/mol
Exact Mass375.03
IUPAC Name2-(2-acridin-9-ylethenyl)-4-bromophenol
SMILESOc1ccc(Br)cc1C=Cc1c2ccccc2nc2ccccc12
InChIInChI=1S/C21H14BrNO/c22-15-10-12-21(24)14(13-15)9-11-16-17-5-1-3-7-19(17)23-20-8-4-2-6-18(16)20/h1-13,24H
InChIKeyFSMQDPTVDZSEJC-UHFFFAOYSA-N
XLogP6.03
TPSA33.12 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500376.25
LogP ≤ 56.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2-acridin-9-ylethenyl)-4-bromophenol?
The IUPAC name of 2-(2-acridin-9-ylethenyl)-4-bromophenol (CID 3103972) is 2-(2-acridin-9-ylethenyl)-4-bromophenol.
What is the SMILES notation for 2-(2-acridin-9-ylethenyl)-4-bromophenol?
The canonical SMILES for 2-(2-acridin-9-ylethenyl)-4-bromophenol is Oc1ccc(Br)cc1C=Cc1c2ccccc2nc2ccccc12.
What is the InChIKey of 2-(2-acridin-9-ylethenyl)-4-bromophenol?
The InChIKey is FSMQDPTVDZSEJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H14BrNO/c22-15-10-12-21(24)14(13-15)9-11-16-17-5-1-3-7-19(17)23-20-8-4-2-6-18(16)20/h1-13,24H.
What are the key properties of 2-(2-acridin-9-ylethenyl)-4-bromophenol?
2-(2-acridin-9-ylethenyl)-4-bromophenol has a molecular weight of 376.25 g/mol, XLogP of 6.03, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-acridin-9-ylethenyl)-4-bromophenol is sourced from PubChem (CID 3103972), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).