1-cyclobutyloxy-3-(isocyanatomethyl)benzene

C12H13NO2 — CID 117291474

IUPAC1-cyclobutyloxy-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cccc(OC2CCC2)c1
InChIInChI=1S/C12H13NO2/c14-9-13-8-10-3-1-6-12(7-10)15-11-4-2-5-11/h1,3,6-7,11H,2,4-5,8H2
InChIKeyZUUSRJUWALDNNA-UHFFFAOYSA-N
MW203.24 g/mol
LogP2.45
Rot. Bonds4

About 1-cyclobutyloxy-3-(isocyanatomethyl)benzene

1-cyclobutyloxy-3-(isocyanatomethyl)benzene (PubChem CID 117291474) has the molecular formula C12H13NO2 and a molecular weight of 203.24 g/mol. Its IUPAC name is 1-cyclobutyloxy-3-(isocyanatomethyl)benzene.

Molecular Properties

Compound Name1-cyclobutyloxy-3-(isocyanatomethyl)benzene
PubChem CID117291474
Molecular FormulaC12H13NO2
Molecular Weight203.24 g/mol
Exact Mass203.09
IUPAC Name1-cyclobutyloxy-3-(isocyanatomethyl)benzene
SMILESO=C=NCc1cccc(OC2CCC2)c1
InChIInChI=1S/C12H13NO2/c14-9-13-8-10-3-1-6-12(7-10)15-11-4-2-5-11/h1,3,6-7,11H,2,4-5,8H2
InChIKeyZUUSRJUWALDNNA-UHFFFAOYSA-N
XLogP2.45
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.24
LogP ≤ 52.45
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'}

Analyze 1-cyclobutyloxy-3-(isocyanatomethyl)benzene with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(3-ethylphenoxy)cyclooctane
CID 91220327
3-(3-cyclobutyloxyphenyl)propan-1-ol
CID 117294966
2-(3-cyclopentyloxyphenyl)ethanamine;hydrochloride
CID 155896532
3-(3-cyclobutyloxyphenyl)propan-1-amine
CID 117294096
2-chloro-1-cyclopropyloxy-4-(isocyanatomethyl)benzene
CID 117321037
(3-cyclopropyloxyphenyl)methanol
CID 57336629
N-[(3-cycloheptyloxyphenyl)methyl]cyclopropanamine
CID 82927729
1-cyclobutyloxy-3-(1-isocyanatocyclopropyl)benzene
CID 117330574
N-[(3-cyclopropyloxyphenyl)methyl]cyclopropanamine
CID 114521707
3-(3-cyclopentyloxyphenyl)-2,2-dimethylpropanoic acid
CID 117410573
1-(3-cyclopentyloxyphenyl)propan-2-amine;hydrochloride
CID 54592852
2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
CID 117338039

Frequently Asked Questions

What is the IUPAC name of 1-cyclobutyloxy-3-(isocyanatomethyl)benzene?
The IUPAC name of 1-cyclobutyloxy-3-(isocyanatomethyl)benzene (CID 117291474) is 1-cyclobutyloxy-3-(isocyanatomethyl)benzene.
What is the SMILES notation for 1-cyclobutyloxy-3-(isocyanatomethyl)benzene?
The canonical SMILES for 1-cyclobutyloxy-3-(isocyanatomethyl)benzene is O=C=NCc1cccc(OC2CCC2)c1.
What is the InChIKey of 1-cyclobutyloxy-3-(isocyanatomethyl)benzene?
The InChIKey is ZUUSRJUWALDNNA-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO2/c14-9-13-8-10-3-1-6-12(7-10)15-11-4-2-5-11/h1,3,6-7,11H,2,4-5,8H2.
What are the key properties of 1-cyclobutyloxy-3-(isocyanatomethyl)benzene?
1-cyclobutyloxy-3-(isocyanatomethyl)benzene has a molecular weight of 203.24 g/mol, XLogP of 2.45, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-cyclobutyloxy-3-(isocyanatomethyl)benzene is sourced from PubChem (CID 117291474), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).