2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene

C14H13NO2 — CID 5492450

IUPAC2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
SMILESCOc1ccc2cc([C@H](C)N=C=O)ccc2c1
InChIInChI=1S/C14H13NO2/c1-10(15-9-16)11-3-4-13-8-14(17-2)6-5-12(13)7-11/h3-8,10H,1-2H3/t10-/m0/s1
InChIKeyVUWNJESDDBBAAE-JTQLQIEISA-N
MW227.26 g/mol
LogP3.25
Rot. Bonds3

About 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene

2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene (PubChem CID 5492450) has the molecular formula C14H13NO2 and a molecular weight of 227.26 g/mol. Its IUPAC name is 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene.

Molecular Properties

Compound Name2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
PubChem CID5492450
Molecular FormulaC14H13NO2
Molecular Weight227.26 g/mol
Exact Mass227.09
IUPAC Name2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene
SMILESCOc1ccc2cc([C@H](C)N=C=O)ccc2c1
InChIInChI=1S/C14H13NO2/c1-10(15-9-16)11-3-4-13-8-14(17-2)6-5-12(13)7-11/h3-8,10H,1-2H3/t10-/m0/s1
InChIKeyVUWNJESDDBBAAE-JTQLQIEISA-N
XLogP3.25
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.26
LogP ≤ 53.25
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

2-methoxy-6-(1-nitrosopropan-2-yl)naphthalene
CID 54435579
1-[(1S)-1-isothiocyanatoethyl]-4-methoxybenzene
CID 7018251
3-(6-methoxynaphthalen-2-yl)butan-2-one
CID 13292512
1-(2-fluoro-1-isocyanato-2-methylpropyl)-4-methoxybenzene
CID 84788953
2,2-dichloro-1-(6-methoxynaphthalen-2-yl)ethanol
CID 164892254
(2S)-2-(6-methoxynaphthalen-2-yl)propan-1-amine
CID 93286235
2-(6-methoxynaphthalen-2-yl)-4-methylpentan-3-ol
CID 79298435
N,N'-bis[1-(6-methoxynaphthalen-2-yl)ethyl]ethane-1,2-diamine
CID 23154308
potassium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174215246
(2R)-2-(7-methoxynaphthalen-2-yl)propanoic acid
CID 93477602
sodium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 173070735
magnesium;hydride;2-(6-methoxynaphthalen-2-yl)propanoic acid
CID 174047871

Frequently Asked Questions

What is the IUPAC name of 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene?
The IUPAC name of 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene (CID 5492450) is 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene.
What is the SMILES notation for 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene?
The canonical SMILES for 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene is COc1ccc2cc([C@H](C)N=C=O)ccc2c1.
What is the InChIKey of 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene?
The InChIKey is VUWNJESDDBBAAE-JTQLQIEISA-N. The full InChI is InChI=1S/C14H13NO2/c1-10(15-9-16)11-3-4-13-8-14(17-2)6-5-12(13)7-11/h3-8,10H,1-2H3/t10-/m0/s1.
What are the key properties of 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene?
2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene has a molecular weight of 227.26 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(1S)-1-isocyanatoethyl]-6-methoxynaphthalene is sourced from PubChem (CID 5492450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).