1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene

C15H19NO3 — CID 117407453

IUPAC1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
SMILESCOc1c(C)ccc(C2(N=C=O)CCCC2)c1OC
InChIInChI=1S/C15H19NO3/c1-11-6-7-12(14(19-3)13(11)18-2)15(16-10-17)8-4-5-9-15/h6-7H,4-5,8-9H2,1-3H3
InChIKeyJODPVUBQELYPFO-UHFFFAOYSA-N
MW261.32 g/mol
LogP3.12
Rot. Bonds4

About 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene

1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene (PubChem CID 117407453) has the molecular formula C15H19NO3 and a molecular weight of 261.32 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
PubChem CID117407453
Molecular FormulaC15H19NO3
Molecular Weight261.32 g/mol
Exact Mass261.14
IUPAC Name1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
SMILESCOc1c(C)ccc(C2(N=C=O)CCCC2)c1OC
InChIInChI=1S/C15H19NO3/c1-11-6-7-12(14(19-3)13(11)18-2)15(16-10-17)8-4-5-9-15/h6-7H,4-5,8-9H2,1-3H3
InChIKeyJODPVUBQELYPFO-UHFFFAOYSA-N
XLogP3.12
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.32
LogP ≤ 53.12
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
1-fluoro-4-(1-isocyanatocyclopropyl)-3-methoxy-2-methylbenzene
CID 117315366
2-ethoxy-1-(1-isocyanatocyclobutyl)-3,4-dimethylbenzene
CID 117365399
4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
CID 117431005
1-fluoro-5-(1-isocyanatocyclopentyl)-3-methoxy-2,4-dimethylbenzene
CID 117412624
6-(1-isocyanatocyclopentyl)-5,8-dimethoxy-1,2,3,4-tetrahydronaphthalene
CID 117485610
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
5-bromo-1-(1-isocyanatocyclobutyl)-2-methoxy-3-methylbenzene
CID 117477025

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene (CID 117407453) is 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene is COc1c(C)ccc(C2(N=C=O)CCCC2)c1OC.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene?
The InChIKey is JODPVUBQELYPFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19NO3/c1-11-6-7-12(14(19-3)13(11)18-2)15(16-10-17)8-4-5-9-15/h6-7H,4-5,8-9H2,1-3H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene?
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene has a molecular weight of 261.32 g/mol, XLogP of 3.12, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene is sourced from PubChem (CID 117407453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).