2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile

C14H15NO4 — CID 23260613

IUPAC2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile
SMILESCOc1ccc(OC)c2c1C[C@@](O)(CC#N)CC2=O
InChIInChI=1S/C14H15NO4/c1-18-11-3-4-12(19-2)13-9(11)7-14(17,5-6-15)8-10(13)16/h3-4,17H,5,7-8H2,1-2H3/t14-/m0/s1
InChIKeyRVNNSLIDXPPSDS-AWEZNQCLSA-N
MW261.28 g/mol
LogP1.48
Rot. Bonds3

About 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile

2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile (PubChem CID 23260613) has the molecular formula C14H15NO4 and a molecular weight of 261.28 g/mol. Its IUPAC name is 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile.

Molecular Properties

Compound Name2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile
PubChem CID23260613
Molecular FormulaC14H15NO4
Molecular Weight261.28 g/mol
Exact Mass261.10
IUPAC Name2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile
SMILESCOc1ccc(OC)c2c1C[C@@](O)(CC#N)CC2=O
InChIInChI=1S/C14H15NO4/c1-18-11-3-4-12(19-2)13-9(11)7-14(17,5-6-15)8-10(13)16/h3-4,17H,5,7-8H2,1-2H3/t14-/m0/s1
InChIKeyRVNNSLIDXPPSDS-AWEZNQCLSA-N
XLogP1.48
TPSA79.55 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile?
The IUPAC name of 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile (CID 23260613) is 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile.
What is the SMILES notation for 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile?
The canonical SMILES for 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile is COc1ccc(OC)c2c1C[C@@](O)(CC#N)CC2=O.
What is the InChIKey of 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile?
The InChIKey is RVNNSLIDXPPSDS-AWEZNQCLSA-N. The full InChI is InChI=1S/C14H15NO4/c1-18-11-3-4-12(19-2)13-9(11)7-14(17,5-6-15)8-10(13)16/h3-4,17H,5,7-8H2,1-2H3/t14-/m0/s1.
What are the key properties of 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile?
2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile has a molecular weight of 261.28 g/mol, XLogP of 1.48, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2R)-2-hydroxy-5,8-dimethoxy-4-oxo-1,3-dihydronaphthalen-2-yl]acetonitrile is sourced from PubChem (CID 23260613), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).