1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene

C14H17NO2 — CID 117334453

IUPAC1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C2(N=C=O)CCCC2)c(C)c1
InChIInChI=1S/C14H17NO2/c1-11-9-12(17-2)5-6-13(11)14(15-10-16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXGTWCDXKNXRBKH-UHFFFAOYSA-N
MW231.30 g/mol
LogP3.11
Rot. Bonds3

About 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene

1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (PubChem CID 117334453) has the molecular formula C14H17NO2 and a molecular weight of 231.30 g/mol. Its IUPAC name is 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.

Molecular Properties

Compound Name1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
PubChem CID117334453
Molecular FormulaC14H17NO2
Molecular Weight231.30 g/mol
Exact Mass231.13
IUPAC Name1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
SMILESCOc1ccc(C2(N=C=O)CCCC2)c(C)c1
InChIInChI=1S/C14H17NO2/c1-11-9-12(17-2)5-6-13(11)14(15-10-16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3
InChIKeyXGTWCDXKNXRBKH-UHFFFAOYSA-N
XLogP3.11
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.30
LogP ≤ 53.11
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-(difluoromethyl)-2-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117421277
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
1-(1-isocyanatocyclobutyl)-3,5-dimethoxy-2-methylbenzene
CID 117370308
4-(1-isocyanatocyclopentyl)-7-methoxy-2-methyl-1-benzofuran
CID 117431005
1-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117375926
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
1-bromo-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methylbenzene
CID 117479922
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
1-tert-butyl-5-(1-isocyanatocyclobutyl)-2-methoxy-4-methylbenzene
CID 117436262

Frequently Asked Questions

What is the IUPAC name of 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The IUPAC name of 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene (CID 117334453) is 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene.
What is the SMILES notation for 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The canonical SMILES for 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene is COc1ccc(C2(N=C=O)CCCC2)c(C)c1.
What is the InChIKey of 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
The InChIKey is XGTWCDXKNXRBKH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17NO2/c1-11-9-12(17-2)5-6-13(11)14(15-10-16)7-3-4-8-14/h5-6,9H,3-4,7-8H2,1-2H3.
What are the key properties of 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene?
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene has a molecular weight of 231.30 g/mol, XLogP of 3.11, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene is sourced from PubChem (CID 117334453), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).