5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile

C10H8BrNO — CID 118957208

IUPAC5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(O)CCc2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO/c11-8-1-2-9-7(5-8)3-4-10(9,13)6-12/h1-2,5,13H,3-4H2
InChIKeyMSTHUJRDMQVJGU-UHFFFAOYSA-N
MW238.08 g/mol
LogP2.11
Rot. Bonds

About 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile

5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile (PubChem CID 118957208) has the molecular formula C10H8BrNO and a molecular weight of 238.08 g/mol. Its IUPAC name is 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile.

Molecular Properties

Compound Name5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile
PubChem CID118957208
Molecular FormulaC10H8BrNO
Molecular Weight238.08 g/mol
Exact Mass236.98
IUPAC Name5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile
SMILESN#CC1(O)CCc2cc(Br)ccc21
InChIInChI=1S/C10H8BrNO/c11-8-1-2-9-7(5-8)3-4-10(9,13)6-12/h1-2,5,13H,3-4H2
InChIKeyMSTHUJRDMQVJGU-UHFFFAOYSA-N
XLogP2.11
TPSA44.02 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.08
LogP ≤ 52.11
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze 5-bromo-1-hydroxy-2,3-dihydroindene-1-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

(1S)-5-bromo-2,3-dihydro-1H-inden-1-ol
CID 29414737
(1R)-5-bromo-2,3-dihydro-1H-inden-1-ol
CID 29414734
2-Bromo-9-(trifluoromethyl)fluoren-9-ol
CID 59492587
5-bromo-2,3-dihydro-1H-inden-1-ol
CID 13486299
1-(Aminomethyl)-5-bromo-2,3-dihydro-1h-inden-1-ol
CID 57419481
9-Hydroxy-9H-fluorene-9-carbonitrile
CID 12439576
9-(4-bromophenyl)-9H-fluoren-9-ol
CID 13460626
2,7-Dibromo-9-phenyl-9H-fluoren-9-ol
CID 22117546
5-Bromo-1-(trifluoromethyl)-1-indanol
CID 81696549
6-bromo-1-[(6E)-deca-6,9-dien-3-yl]-7-fluoro-2,2-dimethyl-3H-inden-1-ol
CID 89351626
5-bromo-2,2-dimethyl-1-(trifluoromethyl)-2,3-dihydro-1H-inden-1-ol
CID 90462186
5-bromo-1-(trifluoromethyl)spiro[3H-indene-2,1'-cyclopropane]-1-ol
CID 117613975

Frequently Asked Questions

What is the IUPAC name of 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
The IUPAC name of 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile (CID 118957208) is 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile.
What is the SMILES notation for 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
The canonical SMILES for 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile is N#CC1(O)CCc2cc(Br)ccc21.
What is the InChIKey of 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
The InChIKey is MSTHUJRDMQVJGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8BrNO/c11-8-1-2-9-7(5-8)3-4-10(9,13)6-12/h1-2,5,13H,3-4H2.
What are the key properties of 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile?
5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile has a molecular weight of 238.08 g/mol, XLogP of 2.11, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-1-hydroxy-2,3-dihydroindene-1-carbonitrile is sourced from PubChem (CID 118957208), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).