4-(4-aminophenoxy)-2,3-diisocyanatoaniline

C14H10N4O3 — CID 88633020

IUPAC4-(4-aminophenoxy)-2,3-diisocyanatoaniline
SMILESNc1ccc(Oc2ccc(N)c(N=C=O)c2N=C=O)cc1
InChIInChI=1S/C14H10N4O3/c15-9-1-3-10(4-2-9)21-12-6-5-11(16)13(17-7-19)14(12)18-8-20/h1-6H,15-16H2
InChIKeyKSCLGWNLOVQMGZ-UHFFFAOYSA-N
MW282.26 g/mol
LogP2.58
Rot. Bonds4

About 4-(4-aminophenoxy)-2,3-diisocyanatoaniline

4-(4-aminophenoxy)-2,3-diisocyanatoaniline (PubChem CID 88633020) has the molecular formula C14H10N4O3 and a molecular weight of 282.26 g/mol. Its IUPAC name is 4-(4-aminophenoxy)-2,3-diisocyanatoaniline.

Molecular Properties

Compound Name4-(4-aminophenoxy)-2,3-diisocyanatoaniline
PubChem CID88633020
Molecular FormulaC14H10N4O3
Molecular Weight282.26 g/mol
Exact Mass282.08
IUPAC Name4-(4-aminophenoxy)-2,3-diisocyanatoaniline
SMILESNc1ccc(Oc2ccc(N)c(N=C=O)c2N=C=O)cc1
InChIInChI=1S/C14H10N4O3/c15-9-1-3-10(4-2-9)21-12-6-5-11(16)13(17-7-19)14(12)18-8-20/h1-6H,15-16H2
InChIKeyKSCLGWNLOVQMGZ-UHFFFAOYSA-N
XLogP2.58
TPSA120.13 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500282.26
LogP ≤ 52.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_no_alk(40)', 'substructure': 'N/A'}, {'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 4-(4-aminophenoxy)-2,3-diisocyanatoaniline?
The IUPAC name of 4-(4-aminophenoxy)-2,3-diisocyanatoaniline (CID 88633020) is 4-(4-aminophenoxy)-2,3-diisocyanatoaniline.
What is the SMILES notation for 4-(4-aminophenoxy)-2,3-diisocyanatoaniline?
The canonical SMILES for 4-(4-aminophenoxy)-2,3-diisocyanatoaniline is Nc1ccc(Oc2ccc(N)c(N=C=O)c2N=C=O)cc1.
What is the InChIKey of 4-(4-aminophenoxy)-2,3-diisocyanatoaniline?
The InChIKey is KSCLGWNLOVQMGZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O3/c15-9-1-3-10(4-2-9)21-12-6-5-11(16)13(17-7-19)14(12)18-8-20/h1-6H,15-16H2.
What are the key properties of 4-(4-aminophenoxy)-2,3-diisocyanatoaniline?
4-(4-aminophenoxy)-2,3-diisocyanatoaniline has a molecular weight of 282.26 g/mol, XLogP of 2.58, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenoxy)-2,3-diisocyanatoaniline is sourced from PubChem (CID 88633020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).