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

C14H10N4O2 — CID 54060029

IUPAC4-(4-aminophenyl)-2,3-diisocyanatoaniline
SMILESNc1ccc(-c2ccc(N)c(N=C=O)c2N=C=O)cc1
InChIInChI=1S/C14H10N4O2/c15-10-3-1-9(2-4-10)11-5-6-12(16)14(18-8-20)13(11)17-7-19/h1-6H,15-16H2
InChIKeyLZAKVRNAHNFERZ-UHFFFAOYSA-N
MW266.26 g/mol
LogP2.45
Rot. Bonds3

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

4-(4-aminophenyl)-2,3-diisocyanatoaniline (PubChem CID 54060029) has the molecular formula C14H10N4O2 and a molecular weight of 266.26 g/mol. Its IUPAC name is 4-(4-aminophenyl)-2,3-diisocyanatoaniline.

Molecular Properties

Compound Name4-(4-aminophenyl)-2,3-diisocyanatoaniline
PubChem CID54060029
Molecular FormulaC14H10N4O2
Molecular Weight266.26 g/mol
Exact Mass266.08
IUPAC Name4-(4-aminophenyl)-2,3-diisocyanatoaniline
SMILESNc1ccc(-c2ccc(N)c(N=C=O)c2N=C=O)cc1
InChIInChI=1S/C14H10N4O2/c15-10-3-1-9(2-4-10)11-5-6-12(16)14(18-8-20)13(11)17-7-19/h1-6H,15-16H2
InChIKeyLZAKVRNAHNFERZ-UHFFFAOYSA-N
XLogP2.45
TPSA110.90 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.26
LogP ≤ 52.45
H-Bond Donors ≤ 52
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 4-(4-aminophenyl)-2,3-diisocyanatoaniline?
The IUPAC name of 4-(4-aminophenyl)-2,3-diisocyanatoaniline (CID 54060029) is 4-(4-aminophenyl)-2,3-diisocyanatoaniline.
What is the SMILES notation for 4-(4-aminophenyl)-2,3-diisocyanatoaniline?
The canonical SMILES for 4-(4-aminophenyl)-2,3-diisocyanatoaniline is Nc1ccc(-c2ccc(N)c(N=C=O)c2N=C=O)cc1.
What is the InChIKey of 4-(4-aminophenyl)-2,3-diisocyanatoaniline?
The InChIKey is LZAKVRNAHNFERZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10N4O2/c15-10-3-1-9(2-4-10)11-5-6-12(16)14(18-8-20)13(11)17-7-19/h1-6H,15-16H2.
What are the key properties of 4-(4-aminophenyl)-2,3-diisocyanatoaniline?
4-(4-aminophenyl)-2,3-diisocyanatoaniline has a molecular weight of 266.26 g/mol, XLogP of 2.45, 3 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminophenyl)-2,3-diisocyanatoaniline is sourced from PubChem (CID 54060029), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).