6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene

C15H17NO2 — CID 117360104

IUPAC6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1c(C2(N=C=O)CC2)ccc2c1CCCC2
InChIInChI=1S/C15H17NO2/c1-18-14-12-5-3-2-4-11(12)6-7-13(14)15(8-9-15)16-10-17/h6-7H,2-5,8-9H2,1H3
InChIKeyVUHOVNRDLDTSRG-UHFFFAOYSA-N
MW243.31 g/mol
LogP2.90
Rot. Bonds3

About 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene

6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene (PubChem CID 117360104) has the molecular formula C15H17NO2 and a molecular weight of 243.31 g/mol. Its IUPAC name is 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene.

Molecular Properties

Compound Name6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
PubChem CID117360104
Molecular FormulaC15H17NO2
Molecular Weight243.31 g/mol
Exact Mass243.13
IUPAC Name6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
SMILESCOc1c(C2(N=C=O)CC2)ccc2c1CCCC2
InChIInChI=1S/C15H17NO2/c1-18-14-12-5-3-2-4-11(12)6-7-13(14)15(8-9-15)16-10-17/h6-7H,2-5,8-9H2,1H3
InChIKeyVUHOVNRDLDTSRG-UHFFFAOYSA-N
XLogP2.90
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.31
LogP ≤ 52.90
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

6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
CID 117471230
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389
1-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopentane-1-carboxylic acid
CID 117438584
1-[1-(1-methoxy-5,6,7,8-tetrahydronaphthalen-2-yl)cyclopropyl]ethanamine
CID 117366115
1-(4-methoxy-2,3-dihydro-1H-inden-5-yl)cyclopentane-1-carboxylic acid
CID 117405081
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412

Frequently Asked Questions

What is the IUPAC name of 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
The IUPAC name of 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene (CID 117360104) is 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene.
What is the SMILES notation for 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
The canonical SMILES for 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene is COc1c(C2(N=C=O)CC2)ccc2c1CCCC2.
What is the InChIKey of 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
The InChIKey is VUHOVNRDLDTSRG-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO2/c1-18-14-12-5-3-2-4-11(12)6-7-13(14)15(8-9-15)16-10-17/h6-7H,2-5,8-9H2,1H3.
What are the key properties of 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene?
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene has a molecular weight of 243.31 g/mol, XLogP of 2.90, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene is sourced from PubChem (CID 117360104), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).