4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile

C16H15NO2 — CID 171901902

IUPAC4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C16H15NO2/c17-9-8-14(18)16(19)13-7-6-11-5-4-10-2-1-3-12(13)15(10)11/h1-3,6-7,14,16,18-19H,4-5,8H2
InChIKeyQVOUTSSZJDOPDU-UHFFFAOYSA-N
MW253.30 g/mol
LogP2.25
Rot. Bonds3

About 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile

4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile (PubChem CID 171901902) has the molecular formula C16H15NO2 and a molecular weight of 253.30 g/mol. Its IUPAC name is 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile.

Molecular Properties

Compound Name4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile
PubChem CID171901902
Molecular FormulaC16H15NO2
Molecular Weight253.30 g/mol
Exact Mass253.11
IUPAC Name4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile
SMILESN#CCC(O)C(O)c1ccc2c3c(cccc13)CC2
InChIInChI=1S/C16H15NO2/c17-9-8-14(18)16(19)13-7-6-11-5-4-10-2-1-3-12(13)15(10)11/h1-3,6-7,14,16,18-19H,4-5,8H2
InChIKeyQVOUTSSZJDOPDU-UHFFFAOYSA-N
XLogP2.25
TPSA64.25 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500253.30
LogP ≤ 52.25
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

1-(1,2-dihydroacenaphthylen-5-yl)-2-ethylbutan-1-ol
CID 114939555
3,4-dihydroxy-4-phenanthren-9-ylbutanenitrile
CID 171901989
3,4-dihydroxy-4-(4-methoxynaphthalen-1-yl)butanenitrile
CID 171901774
5-(3-cyano-1,2-dihydroxypropyl)naphthalene-1-carboxylic acid
CID 171901935
(R)-(2-chlorophenyl)-(1,2-dihydroacenaphthylen-5-yl)methanol
CID 99707210
3,4-dihydroxy-4-(1H-indol-4-yl)butanenitrile
CID 171901139
3,4-dihydroxy-4-(2-hydroxyphenyl)butanenitrile
CID 171900402
1-(1,2-dihydroacenaphthylen-5-yl)-2,2,3,3,3-pentafluoropropan-1-ol
CID 114939506
2-cyclohexyl-1-(1,2-dihydroacenaphthylen-5-yl)ethanol
CID 114939571
3,4-dihydroxy-4-(1-oxo-2,3-dihydroinden-4-yl)butanenitrile
CID 171901161
1,2-dihydroacenaphthylen-5-yl-(4-methylphenyl)methanol
CID 91678699
(5-bromofuran-2-yl)-(1,2-dihydroacenaphthylen-5-yl)methanol
CID 114939575

Frequently Asked Questions

What is the IUPAC name of 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile?
The IUPAC name of 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile (CID 171901902) is 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile.
What is the SMILES notation for 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile?
The canonical SMILES for 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile is N#CCC(O)C(O)c1ccc2c3c(cccc13)CC2.
What is the InChIKey of 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile?
The InChIKey is QVOUTSSZJDOPDU-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15NO2/c17-9-8-14(18)16(19)13-7-6-11-5-4-10-2-1-3-12(13)15(10)11/h1-3,6-7,14,16,18-19H,4-5,8H2.
What are the key properties of 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile?
4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile has a molecular weight of 253.30 g/mol, XLogP of 2.25, 3 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,2-dihydroacenaphthylen-5-yl)-3,4-dihydroxybutanenitrile is sourced from PubChem (CID 171901902), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).