3-(4-isocyanatophenoxy)aniline

C13H10N2O2 — CID 169296834

IUPAC3-(4-isocyanatophenoxy)aniline
SMILESNc1cccc(Oc2ccc(N=C=O)cc2)c1
InChIInChI=1S/C13H10N2O2/c14-10-2-1-3-13(8-10)17-12-6-4-11(5-7-12)15-9-16/h1-8H,14H2
InChIKeyXAJNBORJWTWWAW-UHFFFAOYSA-N
MW226.24 g/mol
LogP3.03
Rot. Bonds3

About 3-(4-isocyanatophenoxy)aniline

3-(4-isocyanatophenoxy)aniline (PubChem CID 169296834) has the molecular formula C13H10N2O2 and a molecular weight of 226.24 g/mol. Its IUPAC name is 3-(4-isocyanatophenoxy)aniline.

Molecular Properties

Compound Name3-(4-isocyanatophenoxy)aniline
PubChem CID169296834
Molecular FormulaC13H10N2O2
Molecular Weight226.24 g/mol
Exact Mass226.07
IUPAC Name3-(4-isocyanatophenoxy)aniline
SMILESNc1cccc(Oc2ccc(N=C=O)cc2)c1
InChIInChI=1S/C13H10N2O2/c14-10-2-1-3-13(8-10)17-12-6-4-11(5-7-12)15-9-16/h1-8H,14H2
InChIKeyXAJNBORJWTWWAW-UHFFFAOYSA-N
XLogP3.03
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.24
LogP ≤ 53.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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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Related Compounds

3-[3-[4-[4-[4-[4-[3-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338635
3-[4-(4-aminophenoxy)phenoxy]aniline
CID 22184043
4-(4-isocyanatophenoxy)-1,2-dimethylbenzene
CID 169353785
3-(3-phenoxyphenoxy)aniline
CID 68727404
3-[3,5-bis(3-aminophenoxy)phenoxy]aniline
CID 19698881
3-[4-[4-[2-[2-[4-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338441
3-[2-[4-[3-[2-[3-[4-[2-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338477
4-[3-[4-[[4-[3-(4-aminophenoxy)phenoxy]phenyl]diazenyl]phenoxy]phenoxy]aniline
CID 23389994
3-[4-[2-[2-[4-(3-aminophenoxy)phenoxy]phenoxy]phenoxy]phenoxy]aniline
CID 22338564
3-[4-[3-(3-aminophenoxy)phenyl]phenoxy]aniline
CID 18381163
2-amino-5-methylbenzoic acid;1-isocyanato-4-phenoxybenzene
CID 160908778
4-(4-isocyanatophenoxy)benzonitrile
CID 88589638

Frequently Asked Questions

What is the IUPAC name of 3-(4-isocyanatophenoxy)aniline?
The IUPAC name of 3-(4-isocyanatophenoxy)aniline (CID 169296834) is 3-(4-isocyanatophenoxy)aniline.
What is the SMILES notation for 3-(4-isocyanatophenoxy)aniline?
The canonical SMILES for 3-(4-isocyanatophenoxy)aniline is Nc1cccc(Oc2ccc(N=C=O)cc2)c1.
What is the InChIKey of 3-(4-isocyanatophenoxy)aniline?
The InChIKey is XAJNBORJWTWWAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H10N2O2/c14-10-2-1-3-13(8-10)17-12-6-4-11(5-7-12)15-9-16/h1-8H,14H2.
What are the key properties of 3-(4-isocyanatophenoxy)aniline?
3-(4-isocyanatophenoxy)aniline has a molecular weight of 226.24 g/mol, XLogP of 3.03, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-isocyanatophenoxy)aniline is sourced from PubChem (CID 169296834), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).