1-isocyanato-4-(2-methoxyethyl)benzene

C10H11NO2 — CID 119083053

IUPAC1-isocyanato-4-(2-methoxyethyl)benzene
SMILESCOCCc1ccc(N=C=O)cc1
InChIInChI=1S/C10H11NO2/c1-13-7-6-9-2-4-10(5-3-9)11-8-12/h2-5H,6-7H2,1H3
InChIKeyVKOGIIBMWGEXPB-UHFFFAOYSA-N
MW177.20 g/mol
LogP1.84
Rot. Bonds4

About 1-isocyanato-4-(2-methoxyethyl)benzene

1-isocyanato-4-(2-methoxyethyl)benzene (PubChem CID 119083053) has the molecular formula C10H11NO2 and a molecular weight of 177.20 g/mol. Its IUPAC name is 1-isocyanato-4-(2-methoxyethyl)benzene.

Molecular Properties

Compound Name1-isocyanato-4-(2-methoxyethyl)benzene
PubChem CID119083053
Molecular FormulaC10H11NO2
Molecular Weight177.20 g/mol
Exact Mass177.08
IUPAC Name1-isocyanato-4-(2-methoxyethyl)benzene
SMILESCOCCc1ccc(N=C=O)cc1
InChIInChI=1S/C10H11NO2/c1-13-7-6-9-2-4-10(5-3-9)11-8-12/h2-5H,6-7H2,1H3
InChIKeyVKOGIIBMWGEXPB-UHFFFAOYSA-N
XLogP1.84
TPSA38.66 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500177.20
LogP ≤ 51.84
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'}

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Related Compounds

ethane;1-isocyanato-4-(2-phenylethyl)benzene
CID 157152622
4-isocyanato-N-(methoxymethyl)aniline
CID 129262279
1,4-bis[(4-isocyanatophenyl)methyl]benzene;methylimino(oxo)methane;molecular iodine
CID 160640449
2-methoxyethylbenzene
CID 19089
1-tert-butyl-4-(2-methoxyethyl)benzene
CID 67201808
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
CID 89253250
1-isocyanato-4-[(4-isocyanatophenyl)methyl]benzene;1-isocyanato-4-[2-(4-isocyanatophenyl)propan-2-yl]benzene
CID 19004851
1-ethyl-4-[4-(2-methoxyethyl)phenyl]benzene
CID 71122452
1-(2-methoxyethyl)-4-(2-methylpropyl)benzene
CID 67638248
1-isocyanato-4-(2-phenylethylsulfanyloxy)benzene
CID 88763994
4-[4-(2-methoxyethyl)phenyl]phenol
CID 174937616
1-ethenyl-4-(2-methoxyethyl)benzene
CID 66598261

Frequently Asked Questions

What is the IUPAC name of 1-isocyanato-4-(2-methoxyethyl)benzene?
The IUPAC name of 1-isocyanato-4-(2-methoxyethyl)benzene (CID 119083053) is 1-isocyanato-4-(2-methoxyethyl)benzene.
What is the SMILES notation for 1-isocyanato-4-(2-methoxyethyl)benzene?
The canonical SMILES for 1-isocyanato-4-(2-methoxyethyl)benzene is COCCc1ccc(N=C=O)cc1.
What is the InChIKey of 1-isocyanato-4-(2-methoxyethyl)benzene?
The InChIKey is VKOGIIBMWGEXPB-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11NO2/c1-13-7-6-9-2-4-10(5-3-9)11-8-12/h2-5H,6-7H2,1H3.
What are the key properties of 1-isocyanato-4-(2-methoxyethyl)benzene?
1-isocyanato-4-(2-methoxyethyl)benzene has a molecular weight of 177.20 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-isocyanato-4-(2-methoxyethyl)benzene is sourced from PubChem (CID 119083053), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).