(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone

C15H16ClIO — CID 106655975

IUPAC(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESO=C(/C1=C/CCCCCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H16ClIO/c16-13-10-12(8-9-14(13)17)15(18)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7H2/b11-6+
InChIKeyWJRZHTBGONJDAR-IZZDOVSWSA-N
MW374.65 g/mol
LogP5.41
Rot. Bonds2

About (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone

(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone (PubChem CID 106655975) has the molecular formula C15H16ClIO and a molecular weight of 374.65 g/mol. Its IUPAC name is (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone.

Molecular Properties

Compound Name(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone
PubChem CID106655975
Molecular FormulaC15H16ClIO
Molecular Weight374.65 g/mol
Exact Mass373.99
IUPAC Name(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone
SMILESO=C(/C1=C/CCCCCC1)c1ccc(I)c(Cl)c1
InChIInChI=1S/C15H16ClIO/c16-13-10-12(8-9-14(13)17)15(18)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7H2/b11-6+
InChIKeyWJRZHTBGONJDAR-IZZDOVSWSA-N
XLogP5.41
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500374.65
LogP ≤ 55.41
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Related Compounds

1,3-benzodioxol-5-yl(cyclohepten-1-yl)methanone
CID 114999931
cyclohexen-1-yl(naphthalen-2-yl)methanone
CID 62078640
[(1E)-cycloocten-1-yl]-(1,3-dihydro-2-benzofuran-5-yl)methanone
CID 106655875
[(1E)-cycloocten-1-yl]-quinoxalin-6-ylmethanone
CID 106651853
(4-amino-3-bromophenyl)-(cyclohepten-1-yl)methanone
CID 106655438
cyclohexen-1-yl(2,3-dihydro-1-benzofuran-5-yl)methanone
CID 62200881
(3-bromo-5-chlorophenyl)-[(1E)-cycloocten-1-yl]methanone
CID 114019180
[(1E)-cycloocten-1-yl]-(3,5-difluorophenyl)methanone
CID 106651781
(3-chloro-4-iodophenyl)-(3-chlorothiophen-2-yl)methanone
CID 103219782
(4-cyclobutylphenyl)-(cyclohepten-1-yl)methanone
CID 103450541
cyclohexen-1-yl-[4-fluoro-3-(trifluoromethyl)phenyl]methanone
CID 62078132
3-chloro-4-iodobenzoic acid
CID 18953341

Frequently Asked Questions

What is the IUPAC name of (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone?
The IUPAC name of (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone (CID 106655975) is (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone.
What is the SMILES notation for (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone?
The canonical SMILES for (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone is O=C(/C1=C/CCCCCC1)c1ccc(I)c(Cl)c1.
What is the InChIKey of (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone?
The InChIKey is WJRZHTBGONJDAR-IZZDOVSWSA-N. The full InChI is InChI=1S/C15H16ClIO/c16-13-10-12(8-9-14(13)17)15(18)11-6-4-2-1-3-5-7-11/h6,8-10H,1-5,7H2/b11-6+.
What are the key properties of (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone?
(3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone has a molecular weight of 374.65 g/mol, XLogP of 5.41, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for (3-chloro-4-iodophenyl)-[(1E)-cycloocten-1-yl]methanone is sourced from PubChem (CID 106655975), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).