4-(4-isocyanatophenoxy)-N-methoxyaniline

C14H12N2O3 — CID 118516835

IUPAC4-(4-isocyanatophenoxy)-N-methoxyaniline
SMILESCONc1ccc(Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H12N2O3/c1-18-16-12-4-8-14(9-5-12)19-13-6-2-11(3-7-13)15-10-17/h2-9,16H,1H3
InChIKeyMJJGTUGHONULHD-UHFFFAOYSA-N
MW256.26 g/mol
LogP3.42
Rot. Bonds5

About 4-(4-isocyanatophenoxy)-N-methoxyaniline

4-(4-isocyanatophenoxy)-N-methoxyaniline (PubChem CID 118516835) has the molecular formula C14H12N2O3 and a molecular weight of 256.26 g/mol. Its IUPAC name is 4-(4-isocyanatophenoxy)-N-methoxyaniline.

Molecular Properties

Compound Name4-(4-isocyanatophenoxy)-N-methoxyaniline
PubChem CID118516835
Molecular FormulaC14H12N2O3
Molecular Weight256.26 g/mol
Exact Mass256.08
IUPAC Name4-(4-isocyanatophenoxy)-N-methoxyaniline
SMILESCONc1ccc(Oc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H12N2O3/c1-18-16-12-4-8-14(9-5-12)19-13-6-2-11(3-7-13)15-10-17/h2-9,16H,1H3
InChIKeyMJJGTUGHONULHD-UHFFFAOYSA-N
XLogP3.42
TPSA59.92 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.26
LogP ≤ 53.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-(4-isocyanatophenoxy)-N-methoxyaniline?
The IUPAC name of 4-(4-isocyanatophenoxy)-N-methoxyaniline (CID 118516835) is 4-(4-isocyanatophenoxy)-N-methoxyaniline.
What is the SMILES notation for 4-(4-isocyanatophenoxy)-N-methoxyaniline?
The canonical SMILES for 4-(4-isocyanatophenoxy)-N-methoxyaniline is CONc1ccc(Oc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of 4-(4-isocyanatophenoxy)-N-methoxyaniline?
The InChIKey is MJJGTUGHONULHD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O3/c1-18-16-12-4-8-14(9-5-12)19-13-6-2-11(3-7-13)15-10-17/h2-9,16H,1H3.
What are the key properties of 4-(4-isocyanatophenoxy)-N-methoxyaniline?
4-(4-isocyanatophenoxy)-N-methoxyaniline has a molecular weight of 256.26 g/mol, XLogP of 3.42, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-isocyanatophenoxy)-N-methoxyaniline is sourced from PubChem (CID 118516835), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).