2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene

C13H15NO3 — CID 117338039

IUPAC2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
SMILESCOc1cccc(CN=C=O)c1OC1CCC1
InChIInChI=1S/C13H15NO3/c1-16-12-7-2-4-10(8-14-9-15)13(12)17-11-5-3-6-11/h2,4,7,11H,3,5-6,8H2,1H3
InChIKeyKVSAOQPIXRHRPW-UHFFFAOYSA-N
MW233.27 g/mol
LogP2.46
Rot. Bonds5

About 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene

2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene (PubChem CID 117338039) has the molecular formula C13H15NO3 and a molecular weight of 233.27 g/mol. Its IUPAC name is 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene.

Molecular Properties

Compound Name2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
PubChem CID117338039
Molecular FormulaC13H15NO3
Molecular Weight233.27 g/mol
Exact Mass233.11
IUPAC Name2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene
SMILESCOc1cccc(CN=C=O)c1OC1CCC1
InChIInChI=1S/C13H15NO3/c1-16-12-7-2-4-10(8-14-9-15)13(12)17-11-5-3-6-11/h2,4,7,11H,3,5-6,8H2,1H3
InChIKeyKVSAOQPIXRHRPW-UHFFFAOYSA-N
XLogP2.46
TPSA47.89 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500233.27
LogP ≤ 52.46
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

2-cyclopentyloxy-1-ethyl-3-methoxybenzene
CID 90711986
(2-cyclopentyloxy-3-methoxyphenyl)methanamine
CID 43471488
[2-(chloromethyl)-6-methoxyphenoxy]cycloheptane
CID 82927927
4-[(2-cyclobutyloxy-3-methoxyphenyl)methyl]piperidine
CID 117441033
O-[2-(2-cyclobutyloxy-3-methoxyphenyl)ethyl]hydroxylamine
CID 117347185
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-(4-methylphenyl)guanidine
CID 111811390
1-cyclopentyloxy-4-(isocyanatomethyl)-2-methoxybenzene
CID 117370516
1-bromo-2-cyclobutyloxy-3-methoxybenzene
CID 84709057
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-prop-2-ynylguanidine;hydroiodide
CID 111564446
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-cyclopropyl-3-ethylguanidine;hydroiodide
CID 111564117
N-[2-[[N'-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-N-ethylcarbamimidoyl]amino]ethyl]acetamide;hydroiodide
CID 111564667
2-[(2-cyclopentyloxy-3-methoxyphenyl)methyl]-1-ethyl-3-(2-methoxyethyl)guanidine
CID 111564451

Frequently Asked Questions

What is the IUPAC name of 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene?
The IUPAC name of 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene (CID 117338039) is 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene.
What is the SMILES notation for 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene?
The canonical SMILES for 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene is COc1cccc(CN=C=O)c1OC1CCC1.
What is the InChIKey of 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene?
The InChIKey is KVSAOQPIXRHRPW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO3/c1-16-12-7-2-4-10(8-14-9-15)13(12)17-11-5-3-6-11/h2,4,7,11H,3,5-6,8H2,1H3.
What are the key properties of 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene?
2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene has a molecular weight of 233.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-cyclobutyloxy-1-(isocyanatomethyl)-3-methoxybenzene is sourced from PubChem (CID 117338039), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).