2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene

C15H16ClNO2 — CID 117445181

IUPAC2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene
SMILESC=C(C)COc1cccc(C2(N=C=O)CCC2)c1Cl
InChIInChI=1S/C15H16ClNO2/c1-11(2)9-19-13-6-3-5-12(14(13)16)15(17-10-18)7-4-8-15/h3,5-6H,1,4,7-9H2,2H3
InChIKeyQIDJSINCXIUMJU-UHFFFAOYSA-N
MW277.75 g/mol
LogP4.01
Rot. Bonds5

About 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene

2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene (PubChem CID 117445181) has the molecular formula C15H16ClNO2 and a molecular weight of 277.75 g/mol. Its IUPAC name is 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene.

Molecular Properties

Compound Name2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene
PubChem CID117445181
Molecular FormulaC15H16ClNO2
Molecular Weight277.75 g/mol
Exact Mass277.09
IUPAC Name2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene
SMILESC=C(C)COc1cccc(C2(N=C=O)CCC2)c1Cl
InChIInChI=1S/C15H16ClNO2/c1-11(2)9-19-13-6-3-5-12(14(13)16)15(17-10-18)7-4-8-15/h3,5-6H,1,4,7-9H2,2H3
InChIKeyQIDJSINCXIUMJU-UHFFFAOYSA-N
XLogP4.01
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.75
LogP ≤ 54.01
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'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

2-(1-isocyanatocyclobutyl)-6-phenylmethoxyphenol
CID 117476020
2-chloro-3-(2-methylprop-2-enoxy)benzaldehyde
CID 117300814
3-chloro-2-fluoro-1-(1-isocyanatocyclobutyl)-4-methoxybenzene
CID 117392050
1-ethyl-3-(1-isocyanatocyclobutyl)-2-methoxybenzene
CID 117334412
1-[2-(2-methylprop-2-enoxy)phenyl]cyclohexan-1-amine
CID 117366198
1-(1-isocyanatocyclopentyl)-3-methoxy-2-methylsulfanylbenzene
CID 117413329
3-chloro-2-fluoro-1-(1-isocyanatocyclopentyl)-4-methoxybenzene
CID 117427239
4-chloro-2-(1-isocyanatocyclobutyl)-1-methoxybenzene
CID 117348075
1-[2-bromo-3-(2-methylprop-2-enoxy)phenyl]cyclopropan-1-amine
CID 84812289
3-[2-chloro-3-(2-methylprop-2-enoxy)phenyl]-3-methylbutanoic acid
CID 117454490
1,2-bis(2-methylprop-2-enoxy)benzene
CID 10878622
2-chloro-3-(1-isocyanatocyclopentyl)-1,4-dimethoxybenzene
CID 117452301

Frequently Asked Questions

What is the IUPAC name of 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene?
The IUPAC name of 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene (CID 117445181) is 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene.
What is the SMILES notation for 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene?
The canonical SMILES for 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene is C=C(C)COc1cccc(C2(N=C=O)CCC2)c1Cl.
What is the InChIKey of 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene?
The InChIKey is QIDJSINCXIUMJU-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H16ClNO2/c1-11(2)9-19-13-6-3-5-12(14(13)16)15(17-10-18)7-4-8-15/h3,5-6H,1,4,7-9H2,2H3.
What are the key properties of 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene?
2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene has a molecular weight of 277.75 g/mol, XLogP of 4.01, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-1-(1-isocyanatocyclobutyl)-3-(2-methylprop-2-enoxy)benzene is sourced from PubChem (CID 117445181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).