ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide

C14H15BrO2 — CID 87175927

IUPACethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
SMILESBr.CCOC(=O)C1=CC=C2C=CC=CC2C=C1
InChIInChI=1S/C14H14O2.BrH/c1-2-16-14(15)13-9-7-11-5-3-4-6-12(11)8-10-13;/h3-11H,2H2,1H3;1H
InChIKeyGXHYYKVNRCWIPY-UHFFFAOYSA-N
MW295.18 g/mol
LogP3.29
Rot. Bonds2

About ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide

ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide (PubChem CID 87175927) has the molecular formula C14H15BrO2 and a molecular weight of 295.18 g/mol. Its IUPAC name is ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide.

Molecular Properties

Compound Nameethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
PubChem CID87175927
Molecular FormulaC14H15BrO2
Molecular Weight295.18 g/mol
Exact Mass294.03
IUPAC Nameethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide
SMILESBr.CCOC(=O)C1=CC=C2C=CC=CC2C=C1
InChIInChI=1S/C14H14O2.BrH/c1-2-16-14(15)13-9-7-11-5-3-4-6-12(11)8-10-13;/h3-11H,2H2,1H3;1H
InChIKeyGXHYYKVNRCWIPY-UHFFFAOYSA-N
XLogP3.29
TPSA26.30 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500295.18
LogP ≤ 53.29
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide?
The IUPAC name of ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide (CID 87175927) is ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide.
What is the SMILES notation for ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide?
The canonical SMILES for ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide is Br.CCOC(=O)C1=CC=C2C=CC=CC2C=C1.
What is the InChIKey of ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide?
The InChIKey is GXHYYKVNRCWIPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14O2.BrH/c1-2-16-14(15)13-9-7-11-5-3-4-6-12(11)8-10-13;/h3-11H,2H2,1H3;1H.
What are the key properties of ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide?
ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide has a molecular weight of 295.18 g/mol, XLogP of 3.29, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 9aH-benzo[7]annulene-7-carboxylate;hydrobromide is sourced from PubChem (CID 87175927), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).