3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene

C13H15NO2 — CID 23191789

IUPAC3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene
SMILESCOc1ccc2c(c1)CC(C)(N=C=O)CC2
InChIInChI=1S/C13H15NO2/c1-13(14-9-15)6-5-10-3-4-12(16-2)7-11(10)8-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyNYZJYEGDUQJTRW-UHFFFAOYSA-N
MW217.27 g/mol
LogP2.28
Rot. Bonds2

About 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene

3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene (PubChem CID 23191789) has the molecular formula C13H15NO2 and a molecular weight of 217.27 g/mol. Its IUPAC name is 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene.

Molecular Properties

Compound Name3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene
PubChem CID23191789
Molecular FormulaC13H15NO2
Molecular Weight217.27 g/mol
Exact Mass217.11
IUPAC Name3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene
SMILESCOc1ccc2c(c1)CC(C)(N=C=O)CC2
InChIInChI=1S/C13H15NO2/c1-13(14-9-15)6-5-10-3-4-12(16-2)7-11(10)8-13/h3-4,7H,5-6,8H2,1-2H3
InChIKeyNYZJYEGDUQJTRW-UHFFFAOYSA-N
XLogP2.28
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.27
LogP ≤ 52.28
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

7-methoxy-2-methyl-3,4-dihydro-1H-naphthalen-2-amine
CID 84719792
6-methoxy-5',5'-dimethylspiro[2,4-dihydro-1H-naphthalene-3,4'-pyrrolidine]-2'-one
CID 115511250
6-methoxyspiro[2,4-dihydro-1H-naphthalene-3,3'-azetidine]
CID 84620045
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
6-methoxy-3,3-dimethyl-1,2-dihydroindene
CID 22152285
5-methoxy-2-methyl-1,3-dihydroinden-2-amine
CID 84717968
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
3-fluoro-6-methoxy-3-methyl-1,2-dihydroindene
CID 84718386
2-(2-hydroxy-7-methoxy-3,4-dihydro-1H-naphthalen-2-yl)acetonitrile
CID 115511264
3-methoxy-7,7-dimethyl-8,9-dihydro-6H-benzo[7]annulen-5-one
CID 13096425
7-methoxy-2-(oxan-4-yl)-3,4-dihydro-1H-naphthalen-2-ol
CID 115511003
2-(1-hydroxy-6-methoxy-2,3-dihydroinden-1-yl)-2-methylpropanenitrile
CID 79368874

Frequently Asked Questions

What is the IUPAC name of 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene?
The IUPAC name of 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene (CID 23191789) is 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene.
What is the SMILES notation for 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene?
The canonical SMILES for 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene is COc1ccc2c(c1)CC(C)(N=C=O)CC2.
What is the InChIKey of 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene?
The InChIKey is NYZJYEGDUQJTRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO2/c1-13(14-9-15)6-5-10-3-4-12(16-2)7-11(10)8-13/h3-4,7H,5-6,8H2,1-2H3.
What are the key properties of 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene?
3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene has a molecular weight of 217.27 g/mol, XLogP of 2.28, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-isocyanato-6-methoxy-3-methyl-2,4-dihydro-1H-naphthalene is sourced from PubChem (CID 23191789), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).