1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene

C13H15NO — CID 105453653

IUPAC1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene
SMILES[C-]#[N+]CC1(c2ccccc2OC)CCC1
InChIInChI=1S/C13H15NO/c1-14-10-13(8-5-9-13)11-6-3-4-7-12(11)15-2/h3-4,6-7H,5,8-10H2,2H3
InChIKeySUGUBNRYUGFATR-UHFFFAOYSA-N
MW201.27 g/mol
LogP3.04
Rot. Bonds3

About 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene

1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene (PubChem CID 105453653) has the molecular formula C13H15NO and a molecular weight of 201.27 g/mol. Its IUPAC name is 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene.

Molecular Properties

Compound Name1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene
PubChem CID105453653
Molecular FormulaC13H15NO
Molecular Weight201.27 g/mol
Exact Mass201.12
IUPAC Name1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene
SMILES[C-]#[N+]CC1(c2ccccc2OC)CCC1
InChIInChI=1S/C13H15NO/c1-14-10-13(8-5-9-13)11-6-3-4-7-12(11)15-2/h3-4,6-7H,5,8-10H2,2H3
InChIKeySUGUBNRYUGFATR-UHFFFAOYSA-N
XLogP3.04
TPSA13.59 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.27
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}

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Related Compounds

[1-(2-methoxyphenyl)cyclopentyl]methanol
CID 83687614
1-fluoro-2-[1-(isocyanomethyl)cyclobutyl]benzene
CID 105443631
2-[1-(isocyanomethyl)cyclopentyl]phenol
CID 105453650
1-[1-(fluoromethyl)cyclohexyl]-2-methoxybenzene
CID 84725137
N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-2-methylpropan-2-amine
CID 55091858
methyl N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]carbamate
CID 110477745
2-methoxy-N-[[1-(2-methoxyphenyl)cycloheptyl]methyl]ethanamine
CID 62596424
N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-2-oxopropanamide
CID 110478355
N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]propanamide
CID 110441312
1-[[1-(2-methoxyphenyl)cyclobutyl]methyl]-3-phenylurea
CID 110446753
2-(2-methoxyphenyl)-N-[[1-(2-methoxyphenyl)cyclobutyl]methyl]acetamide
CID 110446469
[5-(2-methoxyphenyl)spiro[2.3]hexan-5-yl]methanamine
CID 65008172

Frequently Asked Questions

What is the IUPAC name of 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene?
The IUPAC name of 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene (CID 105453653) is 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene.
What is the SMILES notation for 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene?
The canonical SMILES for 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene is [C-]#[N+]CC1(c2ccccc2OC)CCC1.
What is the InChIKey of 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene?
The InChIKey is SUGUBNRYUGFATR-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15NO/c1-14-10-13(8-5-9-13)11-6-3-4-7-12(11)15-2/h3-4,6-7H,5,8-10H2,2H3.
What are the key properties of 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene?
1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene has a molecular weight of 201.27 g/mol, XLogP of 3.04, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[1-(isocyanomethyl)cyclobutyl]-2-methoxybenzene is sourced from PubChem (CID 105453653), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).