1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene

C14H16ClNO2 — CID 117418620

IUPAC1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(C2(N=C=O)CCCC2)cc1Cl
InChIInChI=1S/C14H16ClNO2/c1-10-7-11(8-12(15)13(10)18-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyZMNVMBMRAHXDKY-UHFFFAOYSA-N
MW265.74 g/mol
LogP3.76
Rot. Bonds3

About 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene

1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene (PubChem CID 117418620) has the molecular formula C14H16ClNO2 and a molecular weight of 265.74 g/mol. Its IUPAC name is 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene.

Molecular Properties

Compound Name1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
PubChem CID117418620
Molecular FormulaC14H16ClNO2
Molecular Weight265.74 g/mol
Exact Mass265.09
IUPAC Name1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
SMILESCOc1c(C)cc(C2(N=C=O)CCCC2)cc1Cl
InChIInChI=1S/C14H16ClNO2/c1-10-7-11(8-12(15)13(10)18-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3
InChIKeyZMNVMBMRAHXDKY-UHFFFAOYSA-N
XLogP3.76
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500265.74
LogP ≤ 53.76
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

1-chloro-2-(1-isocyanatocyclopentyl)-4-methoxy-3,5-dimethylbenzene
CID 117448869
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
2-chloro-5-(1-isocyanatocyclopropyl)-1-methoxy-3-methylbenzene
CID 84798870
4-(1-isocyanatocyclohexyl)-1-methoxy-2-methylbenzene
CID 82085805
1-chloro-5-fluoro-3-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117456022
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
CID 117471230
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-chloro-3-(cyclopropylmethoxy)-5-(1-isocyanatocyclopropyl)-2-methoxybenzene
CID 117473987
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
5-(1-isocyanatocyclopropyl)-1,2,3-trimethylbenzene
CID 117290187
5-chloro-7-(1-isocyanatocyclobutyl)-1,2,3,4-tetrahydronaphthalene
CID 117409208

Frequently Asked Questions

What is the IUPAC name of 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene?
The IUPAC name of 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene (CID 117418620) is 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene.
What is the SMILES notation for 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene?
The canonical SMILES for 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene is COc1c(C)cc(C2(N=C=O)CCCC2)cc1Cl.
What is the InChIKey of 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene?
The InChIKey is ZMNVMBMRAHXDKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO2/c1-10-7-11(8-12(15)13(10)18-2)14(16-9-17)5-3-4-6-14/h7-8H,3-6H2,1-2H3.
What are the key properties of 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene?
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene has a molecular weight of 265.74 g/mol, XLogP of 3.76, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene is sourced from PubChem (CID 117418620), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).