4-phenoxycyclohepta-2,4-dien-1-imine

C13H13NO — CID 123456097

IUPAC4-phenoxycyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1/C=CC(Oc2ccccc2)=CCC1
InChIInChI=1S/C13H13NO/c14-11-5-4-8-13(10-9-11)15-12-6-2-1-3-7-12/h1-3,6-10,14H,4-5H2/b14-11+
InChIKeyTYQKAJVYLCLLMU-SDNWHVSQSA-N
MW199.25 g/mol
LogP3.32
Rot. Bonds2

About 4-phenoxycyclohepta-2,4-dien-1-imine

4-phenoxycyclohepta-2,4-dien-1-imine (PubChem CID 123456097) has the molecular formula C13H13NO and a molecular weight of 199.25 g/mol. Its IUPAC name is 4-phenoxycyclohepta-2,4-dien-1-imine.

Molecular Properties

Compound Name4-phenoxycyclohepta-2,4-dien-1-imine
PubChem CID123456097
Molecular FormulaC13H13NO
Molecular Weight199.25 g/mol
Exact Mass199.10
IUPAC Name4-phenoxycyclohepta-2,4-dien-1-imine
SMILES[H]/N=C1/C=CC(Oc2ccccc2)=CCC1
InChIInChI=1S/C13H13NO/c14-11-5-4-8-13(10-9-11)15-12-6-2-1-3-7-12/h1-3,6-10,14H,4-5H2/b14-11+
InChIKeyTYQKAJVYLCLLMU-SDNWHVSQSA-N
XLogP3.32
TPSA33.08 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.25
LogP ≤ 53.32
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

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CID 21475481
[2-(2-phenoxycyclobuten-1-yl)oxycyclobuten-1-yl]oxybenzene
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N,N-dimethyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)aniline
CID 173119338
2-cyclohexa-1,5-dien-1-yloxy-3-phenoxynaphthalene-1,4-dione
CID 145041571
CID 159259752
CID 159259752
iron;phenoxybenzene
CID 174434720
potassium phenoxybenzene
CID 19858586
1-bromo-2-methyl-4-(3-phenoxycyclohexa-1,3-dien-1-yl)benzene
CID 173119334
1-(cyclopenten-1-yl)-4-phenoxybenzene
CID 57119674
4-cyclohexa-1,5-dien-1-yloxyphenol
CID 129018393
potassium;hydride;phenoxybenzene
CID 173391576
2-(3-cyclohexa-1,5-dien-1-yloxyphenyl)-4-[3-[2-(3-phenoxyphenyl)-6-phenyl-4-pyridinyl]phenyl]-6-phenylpyridine
CID 58692884

Frequently Asked Questions

What is the IUPAC name of 4-phenoxycyclohepta-2,4-dien-1-imine?
The IUPAC name of 4-phenoxycyclohepta-2,4-dien-1-imine (CID 123456097) is 4-phenoxycyclohepta-2,4-dien-1-imine.
What is the SMILES notation for 4-phenoxycyclohepta-2,4-dien-1-imine?
The canonical SMILES for 4-phenoxycyclohepta-2,4-dien-1-imine is [H]/N=C1/C=CC(Oc2ccccc2)=CCC1.
What is the InChIKey of 4-phenoxycyclohepta-2,4-dien-1-imine?
The InChIKey is TYQKAJVYLCLLMU-SDNWHVSQSA-N. The full InChI is InChI=1S/C13H13NO/c14-11-5-4-8-13(10-9-11)15-12-6-2-1-3-7-12/h1-3,6-10,14H,4-5H2/b14-11+.
What are the key properties of 4-phenoxycyclohepta-2,4-dien-1-imine?
4-phenoxycyclohepta-2,4-dien-1-imine has a molecular weight of 199.25 g/mol, XLogP of 3.32, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-phenoxycyclohepta-2,4-dien-1-imine is sourced from PubChem (CID 123456097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).