8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile

C12H11NO2 — CID 121009834

IUPAC8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCOc1cccc2c1CC(C#N)C(=O)C2
InChIInChI=1S/C12H11NO2/c1-15-12-4-2-3-8-6-11(14)9(7-13)5-10(8)12/h2-4,9H,5-6H2,1H3
InChIKeyDBLFDSIKIPEWGR-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.50
Rot. Bonds1

About 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile

8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile (PubChem CID 121009834) has the molecular formula C12H11NO2 and a molecular weight of 201.22 g/mol. Its IUPAC name is 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile.

Molecular Properties

Compound Name8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
PubChem CID121009834
Molecular FormulaC12H11NO2
Molecular Weight201.22 g/mol
Exact Mass201.08
IUPAC Name8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
SMILESCOc1cccc2c1CC(C#N)C(=O)C2
InChIInChI=1S/C12H11NO2/c1-15-12-4-2-3-8-6-11(14)9(7-13)5-10(8)12/h2-4,9H,5-6H2,1H3
InChIKeyDBLFDSIKIPEWGR-UHFFFAOYSA-N
XLogP1.50
TPSA50.09 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_keto_A(2)', 'substructure': 'N/A'}

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Related Compounds

3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile
CID 11579196
3-(5-methoxy-3-oxo-2,4-dihydro-1H-naphthalen-2-yl)propanenitrile
CID 15131085
1,8-dimethoxy-9,10-dihydroanthracene
CID 12651974
5-methoxy-1,2,3,4-tetrahydronaphthalene-2,3-diol
CID 123352888
12-methoxytricyclo[9.4.0.03,8]pentadeca-1(11),3,5,7,12,14-hexaen-9-one
CID 141002477
8-methoxy-3,4-dihydro-1H-naphthalen-2-one
CID 4136021
(2S)-8-methoxy-2-methyl-1,2,3,4-tetrahydronaphthalene
CID 67639312
methyl (2R)-4-methoxy-2,3-dihydro-1H-indene-2-carboxylate
CID 86315719
(2R,3S)-5-methoxy-3-methyl-1,2,3,4-tetrahydronaphthalen-2-amine
CID 130898771
(3aR,9aR)-5-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]isoindole
CID 11030912
6-methoxy-2,3,4,4a,5,10-hexahydrobenzo[g]quinoline
CID 14004790
(3aS,9aR)-8-methoxy-2,3,3a,4,9,9a-hexahydro-1H-benzo[f]indole
CID 54561720

Frequently Asked Questions

What is the IUPAC name of 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
The IUPAC name of 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile (CID 121009834) is 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile.
What is the SMILES notation for 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
The canonical SMILES for 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile is COc1cccc2c1CC(C#N)C(=O)C2.
What is the InChIKey of 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
The InChIKey is DBLFDSIKIPEWGR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO2/c1-15-12-4-2-3-8-6-11(14)9(7-13)5-10(8)12/h2-4,9H,5-6H2,1H3.
What are the key properties of 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile?
8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile has a molecular weight of 201.22 g/mol, XLogP of 1.50, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 8-methoxy-3-oxo-2,4-dihydro-1H-naphthalene-2-carbonitrile is sourced from PubChem (CID 121009834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).