4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile

C12H12BrNO — CID 117419069

IUPAC4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
SMILESN#Cc1cc2c(c(Br)c1O)CCCCC2
InChIInChI=1S/C12H12BrNO/c13-11-10-5-3-1-2-4-8(10)6-9(7-14)12(11)15/h6,15H,1-5H2
InChIKeyFZMWNNIHOJOKDM-UHFFFAOYSA-N
MW266.14 g/mol
LogP3.30
Rot. Bonds

About 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile

4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile (PubChem CID 117419069) has the molecular formula C12H12BrNO and a molecular weight of 266.14 g/mol. Its IUPAC name is 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile.

Molecular Properties

Compound Name4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
PubChem CID117419069
Molecular FormulaC12H12BrNO
Molecular Weight266.14 g/mol
Exact Mass265.01
IUPAC Name4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile
SMILESN#Cc1cc2c(c(Br)c1O)CCCCC2
InChIInChI=1S/C12H12BrNO/c13-11-10-5-3-1-2-4-8(10)6-9(7-14)12(11)15/h6,15H,1-5H2
InChIKeyFZMWNNIHOJOKDM-UHFFFAOYSA-N
XLogP3.30
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.14
LogP ≤ 53.30
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

3-bromo-2-hydroxy-5,6,7,8-tetrahydronaphthalene-1-carbonitrile
CID 117383063
4-bromo-2-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 84712949
7-bromo-6-methoxy-2,3-dihydro-1H-indene-5-carbonitrile
CID 117383062
4-bromo-2-[(hydroxyamino)methyl]-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 117460807
2-(2-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-4-yl)acetonitrile
CID 84811733
1-hydroxy-5,6,7,8-tetrahydronaphthalene-2-carbonitrile
CID 117277012
2-bromo-4-(hydroxymethyl)-6,7,8,9-tetrahydro-5H-benzo[7]annulen-3-ol
CID 84712986
3-[(1-aminocyclopropyl)methyl]-1-bromo-5,6,7,8-tetrahydronaphthalen-2-ol
CID 117477347
5,6,7,8-tetrahydronaphthalene-1,3-dicarbonitrile
CID 71371462
4-bromo-3-methoxy-6,7,8,9-tetrahydro-5H-benzo[7]annulen-2-ol
CID 84712946
2-bromo-1-hydroxy-5,6,7,8-tetrahydroquinolin-1-ium-3-carbonitrile
CID 166728153
1,2,3,4-tetrahydrophenanthrene-9-carbonitrile
CID 70596555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The IUPAC name of 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile (CID 117419069) is 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile.
What is the SMILES notation for 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The canonical SMILES for 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile is N#Cc1cc2c(c(Br)c1O)CCCCC2.
What is the InChIKey of 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
The InChIKey is FZMWNNIHOJOKDM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12BrNO/c13-11-10-5-3-1-2-4-8(10)6-9(7-14)12(11)15/h6,15H,1-5H2.
What are the key properties of 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile?
4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile has a molecular weight of 266.14 g/mol, XLogP of 3.30, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-3-hydroxy-6,7,8,9-tetrahydro-5H-benzo[7]annulene-2-carbonitrile is sourced from PubChem (CID 117419069), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).