3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile

C18H15NO2 — CID 171901989

IUPAC3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
SMILESN#CCC(O)C(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H15NO2/c19-10-9-17(20)18(21)16-11-12-5-1-2-6-13(12)14-7-3-4-8-15(14)16/h1-8,11,17-18,20-21H,9H2
InChIKeyLBUZZIITRPWLCE-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.30
Rot. Bonds3

About 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile

3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile (PubChem CID 171901989) has the molecular formula C18H15NO2 and a molecular weight of 277.32 g/mol. Its IUPAC name is 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile.

Molecular Properties

Compound Name3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
PubChem CID171901989
Molecular FormulaC18H15NO2
Molecular Weight277.32 g/mol
Exact Mass277.11
IUPAC Name3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
SMILESN#CCC(O)C(O)c1cc2ccccc2c2ccccc12
InChIInChI=1S/C18H15NO2/c19-10-9-17(20)18(21)16-11-12-5-1-2-6-13(12)14-7-3-4-8-15(14)16/h1-8,11,17-18,20-21H,9H2
InChIKeyLBUZZIITRPWLCE-UHFFFAOYSA-N
XLogP3.30
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.30
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Polycyclic_aromatic_hydrocarbon_3', 'substructure': 'N/A'}

Analyze 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile 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

(3S)-3-amino-3-phenanthren-9-ylpropanenitrile;hydrochloride
CID 171260147
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
4-(methylamino)-1-phenanthren-9-ylbutane-1,2-diol
CID 171891241
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
3,4-dihydroxy-4-naphthalen-2-ylbutanenitrile
CID 171901152
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile
CID 171901902
3,4-dihydroxy-4-(2H-indazol-3-yl)butanenitrile
CID 171901126
3,4-dihydroxy-4-[2-(trifluoromethyl)phenyl]butanenitrile
CID 171901212
2-amino-2-phenanthren-9-ylethanol
CID 77130155
4-(2,5-dibromophenyl)-3,4-dihydroxybutanenitrile
CID 171902047
3,4-dihydroxy-4-quinolin-2-ylbutanenitrile
CID 171901182

Frequently Asked Questions

What is the IUPAC name of 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile?
The IUPAC name of 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile (CID 171901989) is 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile.
What is the SMILES notation for 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile?
The canonical SMILES for 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile is N#CCC(O)C(O)c1cc2ccccc2c2ccccc12.
What is the InChIKey of 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile?
The InChIKey is LBUZZIITRPWLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H15NO2/c19-10-9-17(20)18(21)16-11-12-5-1-2-6-13(12)14-7-3-4-8-15(14)16/h1-8,11,17-18,20-21H,9H2.
What are the key properties of 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile?
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile has a molecular weight of 277.32 g/mol, XLogP of 3.30, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile is sourced from PubChem (CID 171901989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).