N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine

C14H14N2O — CID 134409768

IUPACN-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine
SMILESC=NC1=C(N2COc3ccccc32)C=CCC1
InChIInChI=1S/C14H14N2O/c1-15-11-6-2-3-7-12(11)16-10-17-14-9-5-4-8-13(14)16/h3-5,7-9H,1-2,6,10H2
InChIKeyVGHFRQGCRKCYBV-UHFFFAOYSA-N
MW226.28 g/mol
LogP3.11
Rot. Bonds2

About N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine

N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine (PubChem CID 134409768) has the molecular formula C14H14N2O and a molecular weight of 226.28 g/mol. Its IUPAC name is N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine.

Molecular Properties

Compound NameN-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine
PubChem CID134409768
Molecular FormulaC14H14N2O
Molecular Weight226.28 g/mol
Exact Mass226.11
IUPAC NameN-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine
SMILESC=NC1=C(N2COc3ccccc32)C=CCC1
InChIInChI=1S/C14H14N2O/c1-15-11-6-2-3-7-12(11)16-10-17-14-9-5-4-8-13(14)16/h3-5,7-9H,1-2,6,10H2
InChIKeyVGHFRQGCRKCYBV-UHFFFAOYSA-N
XLogP3.11
TPSA24.83 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.28
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine?
The IUPAC name of N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine (CID 134409768) is N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine.
What is the SMILES notation for N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine?
The canonical SMILES for N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine is C=NC1=C(N2COc3ccccc32)C=CCC1.
What is the InChIKey of N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine?
The InChIKey is VGHFRQGCRKCYBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H14N2O/c1-15-11-6-2-3-7-12(11)16-10-17-14-9-5-4-8-13(14)16/h3-5,7-9H,1-2,6,10H2.
What are the key properties of N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine?
N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine has a molecular weight of 226.28 g/mol, XLogP of 3.11, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(2H-1,3-benzoxazol-3-yl)cyclohexa-1,3-dien-1-yl]methanimine is sourced from PubChem (CID 134409768), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).