3,4-diisocyanato-2-methoxyaniline

C9H7N3O3 — CID 141231906

IUPAC3,4-diisocyanato-2-methoxyaniline
SMILESCOc1c(N)ccc(N=C=O)c1N=C=O
InChIInChI=1S/C9H7N3O3/c1-15-9-6(10)2-3-7(11-4-13)8(9)12-5-14/h2-3H,10H2,1H3
InChIKeyJGQYOSWOOSLBPO-UHFFFAOYSA-N
MW205.17 g/mol
LogP1.21
Rot. Bonds3

About 3,4-diisocyanato-2-methoxyaniline

3,4-diisocyanato-2-methoxyaniline (PubChem CID 141231906) has the molecular formula C9H7N3O3 and a molecular weight of 205.17 g/mol. Its IUPAC name is 3,4-diisocyanato-2-methoxyaniline.

Molecular Properties

Compound Name3,4-diisocyanato-2-methoxyaniline
PubChem CID141231906
Molecular FormulaC9H7N3O3
Molecular Weight205.17 g/mol
Exact Mass205.05
IUPAC Name3,4-diisocyanato-2-methoxyaniline
SMILESCOc1c(N)ccc(N=C=O)c1N=C=O
InChIInChI=1S/C9H7N3O3/c1-15-9-6(10)2-3-7(11-4-13)8(9)12-5-14/h2-3H,10H2,1H3
InChIKeyJGQYOSWOOSLBPO-UHFFFAOYSA-N
XLogP1.21
TPSA94.11 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500205.17
LogP ≤ 51.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3,4-diisocyanato-2-methoxyaniline?
The IUPAC name of 3,4-diisocyanato-2-methoxyaniline (CID 141231906) is 3,4-diisocyanato-2-methoxyaniline.
What is the SMILES notation for 3,4-diisocyanato-2-methoxyaniline?
The canonical SMILES for 3,4-diisocyanato-2-methoxyaniline is COc1c(N)ccc(N=C=O)c1N=C=O.
What is the InChIKey of 3,4-diisocyanato-2-methoxyaniline?
The InChIKey is JGQYOSWOOSLBPO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7N3O3/c1-15-9-6(10)2-3-7(11-4-13)8(9)12-5-14/h2-3H,10H2,1H3.
What are the key properties of 3,4-diisocyanato-2-methoxyaniline?
3,4-diisocyanato-2-methoxyaniline has a molecular weight of 205.17 g/mol, XLogP of 1.21, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-diisocyanato-2-methoxyaniline is sourced from PubChem (CID 141231906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).