1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene

C14H16ClNO — CID 117378046

IUPAC1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
SMILESCCc1cc(Cl)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H16ClNO/c1-2-11-7-12(9-13(15)8-11)14(16-10-17)5-3-4-6-14/h7-9H,2-6H2,1H3
InChIKeyYDYMRNQIPZPSFB-UHFFFAOYSA-N
MW249.74 g/mol
LogP4.01
Rot. Bonds3

About 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene

1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene (PubChem CID 117378046) has the molecular formula C14H16ClNO and a molecular weight of 249.74 g/mol. Its IUPAC name is 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene.

Molecular Properties

Compound Name1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
PubChem CID117378046
Molecular FormulaC14H16ClNO
Molecular Weight249.74 g/mol
Exact Mass249.09
IUPAC Name1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene
SMILESCCc1cc(Cl)cc(C2(N=C=O)CCCC2)c1
InChIInChI=1S/C14H16ClNO/c1-2-11-7-12(9-13(15)8-11)14(16-10-17)5-3-4-6-14/h7-9H,2-6H2,1H3
InChIKeyYDYMRNQIPZPSFB-UHFFFAOYSA-N
XLogP4.01
TPSA29.43 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.74
LogP ≤ 54.01
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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-3-(1-isocyanatocyclopentyl)-5-methylsulfanylbenzene
CID 117423283
1-ethyl-3-(1-isocyanatocyclopropyl)-5-methoxybenzene
CID 117309297
2-chloro-4-ethyl-6-(1-isocyanatocyclopentyl)phenol
CID 117418605
1-(3-chloro-5-ethylphenyl)cyclohexane-1-carboxylic acid
CID 117420839
1-(1-isocyanatocyclobutyl)-3,5-dimethylbenzene
CID 117290228
1-chloro-2,3-difluoro-5-(1-isocyanatocyclopentyl)benzene
CID 117397392
4-ethyl-1-fluoro-2-(1-isocyanatocyclobutyl)benzene
CID 117312323
1-chloro-5-(1-isocyanatocyclopentyl)-2-methoxy-3-methylbenzene
CID 117418620
2-ethyl-4-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085813
4-ethyl-2-(1-isocyanatocyclopentyl)-1-methoxybenzene
CID 82085814
2,6-difluoro-4-(1-isocyanatocyclopentyl)phenol
CID 117350076
1-(1-isocyanatocyclopentyl)-4-propan-2-ylbenzene
CID 82081591

Frequently Asked Questions

What is the IUPAC name of 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene?
The IUPAC name of 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene (CID 117378046) is 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene.
What is the SMILES notation for 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene?
The canonical SMILES for 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene is CCc1cc(Cl)cc(C2(N=C=O)CCCC2)c1.
What is the InChIKey of 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene?
The InChIKey is YDYMRNQIPZPSFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClNO/c1-2-11-7-12(9-13(15)8-11)14(16-10-17)5-3-4-6-14/h7-9H,2-6H2,1H3.
What are the key properties of 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene?
1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene has a molecular weight of 249.74 g/mol, XLogP of 4.01, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-chloro-3-ethyl-5-(1-isocyanatocyclopentyl)benzene is sourced from PubChem (CID 117378046), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).