5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline

C16H15ClN2O2 — CID 117487583

IUPAC5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline
SMILESCOc1ccc2c(Cl)c(C3(N=C=O)CCCC3)ccc2n1
InChIInChI=1S/C16H15ClN2O2/c1-21-14-7-4-11-13(19-14)6-5-12(15(11)17)16(18-10-20)8-2-3-9-16/h4-7H,2-3,8-9H2,1H3
InChIKeyXKUANVUUFDHWQQ-UHFFFAOYSA-N
MW302.76 g/mol
LogP4.00
Rot. Bonds3

About 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline

5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline (PubChem CID 117487583) has the molecular formula C16H15ClN2O2 and a molecular weight of 302.76 g/mol. Its IUPAC name is 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline.

Molecular Properties

Compound Name5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline
PubChem CID117487583
Molecular FormulaC16H15ClN2O2
Molecular Weight302.76 g/mol
Exact Mass302.08
IUPAC Name5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline
SMILESCOc1ccc2c(Cl)c(C3(N=C=O)CCCC3)ccc2n1
InChIInChI=1S/C16H15ClN2O2/c1-21-14-7-4-11-13(19-14)6-5-12(15(11)17)16(18-10-20)8-2-3-9-16/h4-7H,2-3,8-9H2,1H3
InChIKeyXKUANVUUFDHWQQ-UHFFFAOYSA-N
XLogP4.00
TPSA51.55 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.76
LogP ≤ 54.00
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-chloro-4-(1-isocyanatocyclopentyl)-2,3-dimethoxybenzene
CID 117452314
5-chloro-2-methoxy-6-(2-methylpyrrolidin-2-yl)quinoline
CID 117443421
1-(1-isocyanatocyclopentyl)-2,3-dimethoxy-4-methylbenzene
CID 117407453
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
6-(1-isocyanatocyclopentyl)-5-methoxy-1,2,3,4-tetrahydronaphthalene
CID 117431375
3-bromo-1-(1-isocyanatocyclopentyl)-2-methoxy-4-methylbenzene
CID 117494887
4-(1-isocyanatocyclopentyl)-7-methoxy-1-benzothiophene
CID 117436166
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301
6-bromo-5-chloro-2-methoxyquinoline
CID 84713362
4-chloro-6-(1-isocyanatocyclopentyl)-5-methoxy-2,3-dihydro-1H-indene
CID 117471230
1-(1-isocyanatocyclopentyl)-4-methoxy-2-methylbenzene
CID 117334453

Frequently Asked Questions

What is the IUPAC name of 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline?
The IUPAC name of 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline (CID 117487583) is 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline.
What is the SMILES notation for 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline?
The canonical SMILES for 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline is COc1ccc2c(Cl)c(C3(N=C=O)CCCC3)ccc2n1.
What is the InChIKey of 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline?
The InChIKey is XKUANVUUFDHWQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15ClN2O2/c1-21-14-7-4-11-13(19-14)6-5-12(15(11)17)16(18-10-20)8-2-3-9-16/h4-7H,2-3,8-9H2,1H3.
What are the key properties of 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline?
5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline has a molecular weight of 302.76 g/mol, XLogP of 4.00, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-chloro-6-(1-isocyanatocyclopentyl)-2-methoxyquinoline is sourced from PubChem (CID 117487583), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).