4-isocyanato-N-(methoxymethyl)aniline

C9H10N2O2 — CID 129262279

IUPAC4-isocyanato-N-(methoxymethyl)aniline
SMILESCOCNc1ccc(N=C=O)cc1
InChIInChI=1S/C9H10N2O2/c1-13-7-11-9-4-2-8(3-5-9)10-6-12/h2-5,11H,7H2,1H3
InChIKeyVHRKKSHKLHLZAY-UHFFFAOYSA-N
MW178.19 g/mol
LogP1.67
Rot. Bonds4

About 4-isocyanato-N-(methoxymethyl)aniline

4-isocyanato-N-(methoxymethyl)aniline (PubChem CID 129262279) has the molecular formula C9H10N2O2 and a molecular weight of 178.19 g/mol. Its IUPAC name is 4-isocyanato-N-(methoxymethyl)aniline.

Molecular Properties

Compound Name4-isocyanato-N-(methoxymethyl)aniline
PubChem CID129262279
Molecular FormulaC9H10N2O2
Molecular Weight178.19 g/mol
Exact Mass178.07
IUPAC Name4-isocyanato-N-(methoxymethyl)aniline
SMILESCOCNc1ccc(N=C=O)cc1
InChIInChI=1S/C9H10N2O2/c1-13-7-11-9-4-2-8(3-5-9)10-6-12/h2-5,11H,7H2,1H3
InChIKeyVHRKKSHKLHLZAY-UHFFFAOYSA-N
XLogP1.67
TPSA50.69 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500178.19
LogP ≤ 51.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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 4-isocyanato-N-(methoxymethyl)aniline?
The IUPAC name of 4-isocyanato-N-(methoxymethyl)aniline (CID 129262279) is 4-isocyanato-N-(methoxymethyl)aniline.
What is the SMILES notation for 4-isocyanato-N-(methoxymethyl)aniline?
The canonical SMILES for 4-isocyanato-N-(methoxymethyl)aniline is COCNc1ccc(N=C=O)cc1.
What is the InChIKey of 4-isocyanato-N-(methoxymethyl)aniline?
The InChIKey is VHRKKSHKLHLZAY-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O2/c1-13-7-11-9-4-2-8(3-5-9)10-6-12/h2-5,11H,7H2,1H3.
What are the key properties of 4-isocyanato-N-(methoxymethyl)aniline?
4-isocyanato-N-(methoxymethyl)aniline has a molecular weight of 178.19 g/mol, XLogP of 1.67, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-isocyanato-N-(methoxymethyl)aniline is sourced from PubChem (CID 129262279), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).