1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone

C14H18BrNO2 — CID 117497175

IUPAC1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc2c(c(Br)c1O)CCCCC2
InChIInChI=1S/C14H18BrNO2/c1-16-8-12(17)11-7-9-5-3-2-4-6-10(9)13(15)14(11)18/h7,16,18H,2-6,8H2,1H3
InChIKeyRXLVPGINDXNUIY-UHFFFAOYSA-N
MW312.21 g/mol
LogP2.83
Rot. Bonds3

About 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone

1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone (PubChem CID 117497175) has the molecular formula C14H18BrNO2 and a molecular weight of 312.21 g/mol. Its IUPAC name is 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone.

Molecular Properties

Compound Name1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone
PubChem CID117497175
Molecular FormulaC14H18BrNO2
Molecular Weight312.21 g/mol
Exact Mass311.05
IUPAC Name1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone
SMILESCNCC(=O)c1cc2c(c(Br)c1O)CCCCC2
InChIInChI=1S/C14H18BrNO2/c1-16-8-12(17)11-7-9-5-3-2-4-6-10(9)13(15)14(11)18/h7,16,18H,2-6,8H2,1H3
InChIKeyRXLVPGINDXNUIY-UHFFFAOYSA-N
XLogP2.83
TPSA49.33 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500312.21
LogP ≤ 52.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone?
The IUPAC name of 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone (CID 117497175) is 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone.
What is the SMILES notation for 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone?
The canonical SMILES for 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone is CNCC(=O)c1cc2c(c(Br)c1O)CCCCC2.
What is the InChIKey of 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone?
The InChIKey is RXLVPGINDXNUIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrNO2/c1-16-8-12(17)11-7-9-5-3-2-4-6-10(9)13(15)14(11)18/h7,16,18H,2-6,8H2,1H3.
What are the key properties of 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone?
1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone has a molecular weight of 312.21 g/mol, XLogP of 2.83, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-yl)-2-(methylamino)ethanone is sourced from PubChem (CID 117497175), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).