O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine

C14H12N2O2 — CID 89253250

IUPACO-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
SMILESNOc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H12N2O2/c15-18-14-7-3-12(4-8-14)9-11-1-5-13(6-2-11)16-10-17/h1-8H,9,15H2
InChIKeyWXRLNSORIKWOPR-UHFFFAOYSA-N
MW240.26 g/mol
LogP2.50
Rot. Bonds4

About O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine

O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine (PubChem CID 89253250) has the molecular formula C14H12N2O2 and a molecular weight of 240.26 g/mol. Its IUPAC name is O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine.

Molecular Properties

Compound NameO-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
PubChem CID89253250
Molecular FormulaC14H12N2O2
Molecular Weight240.26 g/mol
Exact Mass240.09
IUPAC NameO-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine
SMILESNOc1ccc(Cc2ccc(N=C=O)cc2)cc1
InChIInChI=1S/C14H12N2O2/c15-18-14-7-3-12(4-8-14)9-11-1-5-13(6-2-11)16-10-17/h1-8H,9,15H2
InChIKeyWXRLNSORIKWOPR-UHFFFAOYSA-N
XLogP2.50
TPSA64.68 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500240.26
LogP ≤ 52.50
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine?
The IUPAC name of O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine (CID 89253250) is O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine.
What is the SMILES notation for O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine?
The canonical SMILES for O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine is NOc1ccc(Cc2ccc(N=C=O)cc2)cc1.
What is the InChIKey of O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine?
The InChIKey is WXRLNSORIKWOPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H12N2O2/c15-18-14-7-3-12(4-8-14)9-11-1-5-13(6-2-11)16-10-17/h1-8H,9,15H2.
What are the key properties of O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine?
O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine has a molecular weight of 240.26 g/mol, XLogP of 2.50, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for O-[4-[(4-isocyanatophenyl)methyl]phenyl]hydroxylamine is sourced from PubChem (CID 89253250), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).