1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene

C14H16ClNO3 — CID 117452314

IUPAC1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
SMILESCOc1c(Cl)ccc(C2(N=C=O)CCCC2)c1OC
InChIInChI=1S/C14H16ClNO3/c1-18-12-10(5-6-11(15)13(12)19-2)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyGSSDEONPNPFWDS-UHFFFAOYSA-N
MW281.74 g/mol
LogP3.46
Rot. Bonds4

About 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene

1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene (PubChem CID 117452314) has the molecular formula C14H16ClNO3 and a molecular weight of 281.74 g/mol. Its IUPAC name is 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene.

Molecular Properties

Compound Name1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
PubChem CID117452314
Molecular FormulaC14H16ClNO3
Molecular Weight281.74 g/mol
Exact Mass281.08
IUPAC Name1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
SMILESCOc1c(Cl)ccc(C2(N=C=O)CCCC2)c1OC
InChIInChI=1S/C14H16ClNO3/c1-18-12-10(5-6-11(15)13(12)19-2)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3
InChIKeyGSSDEONPNPFWDS-UHFFFAOYSA-N
XLogP3.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.74
LogP ≤ 53.46
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

1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
1-chloro-5-(1-isocyanatocyclobutyl)-2,3-dimethoxy-4-methylbenzene
CID 117452286
1-chloro-2-fluoro-5-(1-isocyanatocyclopentyl)-4-methoxy-3-methylbenzene
CID 117456025
5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline
CID 117487583
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
6-(1-isocyanatocyclopropyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117360104
1-chloro-2-(1-isocyanatocyclopropyl)-4-methoxybenzene
CID 117321017
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
CID 117436166

Frequently Asked Questions

What is the IUPAC name of 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
The IUPAC name of 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene (CID 117452314) is 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene.
What is the SMILES notation for 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
The canonical SMILES for 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene is COc1c(Cl)ccc(C2(N=C=O)CCCC2)c1OC.
What is the InChIKey of 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
The InChIKey is GSSDEONPNPFWDS-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO3/c1-18-12-10(5-6-11(15)13(12)19-2)14(16-9-17)7-3-4-8-14/h5-6H,3-4,7-8H2,1-2H3.
What are the key properties of 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene?
1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene has a molecular weight of 281.74 g/mol, XLogP of 3.46, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene is sourced from PubChem (CID 117452314), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).