2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene

C17H21NO2 — CID 117431403

IUPAC2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
SMILESCc1ccc(C2(N=C=O)CCC2)c(OCC2CC2)c1C
InChIInChI=1S/C17H21NO2/c1-12-4-7-15(17(18-11-19)8-3-9-17)16(13(12)2)20-10-14-5-6-14/h4,7,14H,3,5-6,8-10H2,1-2H3
InChIKeyVZICLNZXGJQFLX-UHFFFAOYSA-N
MW271.36 g/mol
LogP3.81
Rot. Bonds5

About 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene

2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene (PubChem CID 117431403) has the molecular formula C17H21NO2 and a molecular weight of 271.36 g/mol. Its IUPAC name is 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene.

Molecular Properties

Compound Name2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
PubChem CID117431403
Molecular FormulaC17H21NO2
Molecular Weight271.36 g/mol
Exact Mass271.16
IUPAC Name2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
SMILESCc1ccc(C2(N=C=O)CCC2)c(OCC2CC2)c1C
InChIInChI=1S/C17H21NO2/c1-12-4-7-15(17(18-11-19)8-3-9-17)16(13(12)2)20-10-14-5-6-14/h4,7,14H,3,5-6,8-10H2,1-2H3
InChIKeyVZICLNZXGJQFLX-UHFFFAOYSA-N
XLogP3.81
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500271.36
LogP ≤ 53.81
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-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117365399
1-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]cyclopropan-1-ol
CID 117336720
1-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]cyclopropan-1-amine
CID 84794783
2-[2-(cyclopropylmethoxy)-3,4-dimethylphenyl]-2-methylpyrrolidine
CID 117402832
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
4-chloro-1-(cyclopropylmethoxy)-2-(1-isocyanatocyclopentyl)benzene
CID 117471217
1-chloro-5-(cyclopropylmethoxy)-2-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117492693
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
3-(1-isocyanatocyclobutyl)-6-methylbenzene-1,2-diol
CID 117311983
2-bromo-3-(1-isocyanatocyclobutyl)-6-methylphenol
CID 117453030
1-chloro-2-(cyclopropylmethoxy)-4-(1-isocyanatocyclopentyl)benzene
CID 117471226
4-(1-isocyanatocyclopropyl)-7-methyl-2,3-dihydro-1H-indene
CID 117304389

Frequently Asked Questions

What is the IUPAC name of 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The IUPAC name of 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene (CID 117431403) is 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene.
What is the SMILES notation for 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The canonical SMILES for 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene is Cc1ccc(C2(N=C=O)CCC2)c(OCC2CC2)c1C.
What is the InChIKey of 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
The InChIKey is VZICLNZXGJQFLX-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H21NO2/c1-12-4-7-15(17(18-11-19)8-3-9-17)16(13(12)2)20-10-14-5-6-14/h4,7,14H,3,5-6,8-10H2,1-2H3.
What are the key properties of 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene?
2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene has a molecular weight of 271.36 g/mol, XLogP of 3.81, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(cyclopropylmethoxy)-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene is sourced from PubChem (CID 117431403), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).