N-phenylethenimine

C8H7N — CID 637801

IUPACN-phenylethenimine
SMILESC=C=Nc1ccccc1
InChIInChI=1S/C8H7N/c1-2-9-8-6-4-3-5-7-8/h3-7H,1H2
InChIKeyMJUXRARMNNVUNK-UHFFFAOYSA-N
MW117.15 g/mol
LogP2.17
Rot. Bonds1

About N-phenylethenimine

N-phenylethenimine (PubChem CID 637801) has the molecular formula C8H7N and a molecular weight of 117.15 g/mol. Its IUPAC name is N-phenylethenimine.

Molecular Properties

Compound NameN-phenylethenimine
PubChem CID637801
Molecular FormulaC8H7N
Molecular Weight117.15 g/mol
Exact Mass117.06
IUPAC NameN-phenylethenimine
SMILESC=C=Nc1ccccc1
InChIInChI=1S/C8H7N/c1-2-9-8-6-4-3-5-7-8/h3-7H,1H2
InChIKeyMJUXRARMNNVUNK-UHFFFAOYSA-N
XLogP2.17
TPSA12.36 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.15
LogP ≤ 52.17
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-phenylethenimine?
The IUPAC name of N-phenylethenimine (CID 637801) is N-phenylethenimine.
What is the SMILES notation for N-phenylethenimine?
The canonical SMILES for N-phenylethenimine is C=C=Nc1ccccc1.
What is the InChIKey of N-phenylethenimine?
The InChIKey is MJUXRARMNNVUNK-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7N/c1-2-9-8-6-4-3-5-7-8/h3-7H,1H2.
What are the key properties of N-phenylethenimine?
N-phenylethenimine has a molecular weight of 117.15 g/mol, XLogP of 2.17, 1 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for N-phenylethenimine is sourced from PubChem (CID 637801), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).