2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone

C19H19ClO — CID 79591378

IUPAC2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C19H19ClO/c20-18-8-7-17(15-3-1-2-4-16(15)18)19(21)11-14-10-12-5-6-13(14)9-12/h1-4,7-8,12-14H,5-6,9-11H2
InChIKeyRNFIVLAUCZBNQQ-UHFFFAOYSA-N
MW298.81 g/mol
LogP5.50
Rot. Bonds3

About 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone

2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone (PubChem CID 79591378) has the molecular formula C19H19ClO and a molecular weight of 298.81 g/mol. Its IUPAC name is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone.

Molecular Properties

Compound Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone
PubChem CID79591378
Molecular FormulaC19H19ClO
Molecular Weight298.81 g/mol
Exact Mass298.11
IUPAC Name2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone
SMILESO=C(CC1CC2CCC1C2)c1ccc(Cl)c2ccccc12
InChIInChI=1S/C19H19ClO/c20-18-8-7-17(15-3-1-2-4-16(15)18)19(21)11-14-10-12-5-6-13(14)9-12/h1-4,7-8,12-14H,5-6,9-11H2
InChIKeyRNFIVLAUCZBNQQ-UHFFFAOYSA-N
XLogP5.50
TPSA17.07 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500298.81
LogP ≤ 55.50
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Related Compounds

(4-chloronaphthalen-1-yl) 2-[(1R,2S,4R)-2-bicyclo[2.2.1]heptanyl]acetate
CID 18556909
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-chloro-6-fluorophenyl)ethanone
CID 115784962
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,3-difluorophenyl)ethanone
CID 114973514
2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]-N-[(2-chlorophenyl)methyl]acetamide
CID 9165301
N-benzyl-2-[(1S,2S,4S)-2-bicyclo[2.2.1]heptanyl]acetamide
CID 7732664
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-fluoro-4-methylphenyl)ethanone
CID 115784981
2-(2-bicyclo[2.2.1]heptanyl)-1-[2-(2-methoxyethoxy)phenyl]ethanone
CID 115799934
2-(2-bicyclo[2.2.1]heptanyl)-1-(2-methylfuran-3-yl)ethanone
CID 104789384
1-(2-bicyclo[2.2.1]heptanyl)-3-(2-chlorophenyl)sulfanylpropan-2-one
CID 79558974
2-[(1S,2R,4S)-2-bicyclo[2.2.1]heptanyl]acetyl chloride
CID 124526975
2-(2-bicyclo[2.2.1]heptanyl)-1-(2,6-dimethoxyphenyl)ethanone
CID 115784988
3-[2-bicyclo[2.2.1]heptanylmethyl(methyl)amino]-1-(2-chlorophenyl)propan-1-one
CID 63681519

Frequently Asked Questions

What is the IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone?
The IUPAC name of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone (CID 79591378) is 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone.
What is the SMILES notation for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone?
The canonical SMILES for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone is O=C(CC1CC2CCC1C2)c1ccc(Cl)c2ccccc12.
What is the InChIKey of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone?
The InChIKey is RNFIVLAUCZBNQQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H19ClO/c20-18-8-7-17(15-3-1-2-4-16(15)18)19(21)11-14-10-12-5-6-13(14)9-12/h1-4,7-8,12-14H,5-6,9-11H2.
What are the key properties of 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone?
2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone has a molecular weight of 298.81 g/mol, XLogP of 5.50, 3 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bicyclo[2.2.1]heptanyl)-1-(4-chloronaphthalen-1-yl)ethanone is sourced from PubChem (CID 79591378), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).