3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one

C16H16INO — CID 174580102

IUPAC3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESCNC1(I)C=CC(C=CC(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H16INO/c1-18-16(17)11-9-13(10-12-16)7-8-15(19)14-5-3-2-4-6-14/h2-11,18H,12H2,1H3
InChIKeyJFEFEGYSIZURCN-UHFFFAOYSA-N
MW365.21 g/mol
LogP3.66
Rot. Bonds4

About 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one

3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one (PubChem CID 174580102) has the molecular formula C16H16INO and a molecular weight of 365.21 g/mol. Its IUPAC name is 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one.

Molecular Properties

Compound Name3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one
PubChem CID174580102
Molecular FormulaC16H16INO
Molecular Weight365.21 g/mol
Exact Mass365.03
IUPAC Name3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one
SMILESCNC1(I)C=CC(C=CC(=O)c2ccccc2)=CC1
InChIInChI=1S/C16H16INO/c1-18-16(17)11-9-13(10-12-16)7-8-15(19)14-5-3-2-4-6-14/h2-11,18H,12H2,1H3
InChIKeyJFEFEGYSIZURCN-UHFFFAOYSA-N
XLogP3.66
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.21
LogP ≤ 53.66
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

3-(4-hydroxy-4-methylcyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174431067
3-(4-chloro-4-hydroxycyclohexa-1,5-dien-1-yl)-1-phenylprop-2-en-1-one
CID 174601485
3-cyclohepta-1,4,6-trien-1-yl-1-phenylprop-2-en-1-one
CID 123267826
(E)-1,3-bis(4,4-dimethylcyclohexa-1,5-dien-1-yl)prop-2-en-1-one
CID 18339304
1,3-diphenylprop-2-en-1-one;ethane
CID 91274718
(E)-3-[4-[(E)-2-[4-[(E)-3-oxo-3-phenylprop-1-enyl]phenyl]ethenyl]phenyl]-1-phenylprop-2-en-1-one
CID 102135410
N-methylmethanamine;2-oxo-2-phenylacetaldehyde
CID 174528822
1,3-diphenylprop-2-en-1-one;1-phenylethanone
CID 174503115
1,3-diphenylprop-2-en-1-one;ethanol
CID 146424659
3-(3,5-ditert-butylphenyl)-1-phenylprop-2-en-1-one
CID 5154900
(E)-3-phenyl-1-[4-[(E)-3-phenylprop-2-enoyl]phenyl]prop-2-en-1-one
CID 5369391
(E)-1,3-diphenylprop-2-en-1-one;ethane;propane;(E)-stilbene
CID 163750701

Frequently Asked Questions

What is the IUPAC name of 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one?
The IUPAC name of 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one (CID 174580102) is 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one.
What is the SMILES notation for 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one?
The canonical SMILES for 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one is CNC1(I)C=CC(C=CC(=O)c2ccccc2)=CC1.
What is the InChIKey of 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one?
The InChIKey is JFEFEGYSIZURCN-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H16INO/c1-18-16(17)11-9-13(10-12-16)7-8-15(19)14-5-3-2-4-6-14/h2-11,18H,12H2,1H3.
What are the key properties of 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one?
3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one has a molecular weight of 365.21 g/mol, XLogP of 3.66, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[4-iodo-4-(methylamino)cyclohexa-1,5-dien-1-yl]-1-phenylprop-2-en-1-one is sourced from PubChem (CID 174580102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).