1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile

C14H14N2O — CID 12629985

IUPAC1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(CC#N)CCC2
InChIInChI=1S/C14H14N2O/c1-17-12-5-4-11-3-2-6-14(10-16,7-8-15)13(11)9-12/h4-5,9H,2-3,6-7H2,1H3
InChIKeyYTRYSYKUADOBJQ-UHFFFAOYSA-N
MW226.28 g/mol
LogP2.71
Rot. Bonds2

About 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile

1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile (PubChem CID 12629985) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile.

Molecular Properties

Compound Name1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
PubChem CID12629985
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC Name1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
SMILESCOc1ccc2c(c1)C(C#N)(CC#N)CCC2
InChIInChI=1S/C14H14N2O/c1-17-12-5-4-11-3-2-6-14(10-16,7-8-15)13(11)9-12/h4-5,9H,2-3,6-7H2,1H3
InChIKeyYTRYSYKUADOBJQ-UHFFFAOYSA-N
XLogP2.71
TPSA56.81 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 52.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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Related Compounds

1-(cyanomethyl)-5-methoxy-2,3-dihydroindene-1-carbonitrile
CID 12938512
2-(1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalen-1-yl)acetonitrile
CID 11769906
1-hydroxy-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79248307
ethane;6-methoxy-4,4-dimethyl-2,3-dihydro-1H-naphthalene
CID 143044836
7-methoxy-1-(prop-2-enylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 79247587
1-ethyl-7-methoxy-3,4-dihydro-2H-naphthalen-1-amine
CID 79240760
1-(aminomethyl)-7-methoxy-3,4-dihydro-2H-naphthalen-1-amine
CID 79248291
2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
CID 115511264
(1S)-1-(cyanomethyl)-2,3-dihydroindene-1-carbonitrile
CID 6925451
2-[(1R)-7-methoxy-1-methyl-3,4-dihydro-2H-naphthalen-1-yl]ethanol
CID 11775651
6-methoxy-1-(methylamino)-3,4-dihydro-2H-naphthalene-1-carbonitrile
CID 43114971
2-[(1R)-1-(4-methoxyphenyl)-2,3-dihydroinden-1-yl]acetonitrile
CID 102389675

Frequently Asked Questions

What is the IUPAC name of 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The IUPAC name of 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile (CID 12629985) is 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile.
What is the SMILES notation for 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The canonical SMILES for 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile is COc1ccc2c(c1)C(C#N)(CC#N)CCC2.
What is the InChIKey of 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
The InChIKey is YTRYSYKUADOBJQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-17-12-5-4-11-3-2-6-14(10-16,7-8-15)13(11)9-12/h4-5,9H,2-3,6-7H2,1H3.
What are the key properties of 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile?
1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile has a molecular weight of 226.28 g/mol, XLogP of 2.71, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyanomethyl)-7-methoxy-3,4-dihydro-2H-naphthalene-1-carbonitrile is sourced from PubChem (CID 12629985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).