3-(3,5-dichloroanilino)azepan-2-one

C12H14Cl2N2O — CID 43199170

IUPAC3-(3,5-dichloroanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O/c13-8-5-9(14)7-10(6-8)16-11-3-1-2-4-15-12(11)17/h5-7,11,16H,1-4H2,(H,15,17)
InChIKeyOIRWAMCVQCCGST-UHFFFAOYSA-N
MW273.16 g/mol
LogP3.07
Rot. Bonds2

About 3-(3,5-dichloroanilino)azepan-2-one

3-(3,5-dichloroanilino)azepan-2-one (PubChem CID 43199170) has the molecular formula C12H14Cl2N2O and a molecular weight of 273.16 g/mol. Its IUPAC name is 3-(3,5-dichloroanilino)azepan-2-one.

Molecular Properties

Compound Name3-(3,5-dichloroanilino)azepan-2-one
PubChem CID43199170
Molecular FormulaC12H14Cl2N2O
Molecular Weight273.16 g/mol
Exact Mass272.05
IUPAC Name3-(3,5-dichloroanilino)azepan-2-one
SMILESO=C1NCCCCC1Nc1cc(Cl)cc(Cl)c1
InChIInChI=1S/C12H14Cl2N2O/c13-8-5-9(14)7-10(6-8)16-11-3-1-2-4-15-12(11)17/h5-7,11,16H,1-4H2,(H,15,17)
InChIKeyOIRWAMCVQCCGST-UHFFFAOYSA-N
XLogP3.07
TPSA41.13 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.16
LogP ≤ 53.07
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

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Related Compounds

3-(4-fluoroanilino)azepan-2-one
CID 42940986
3-(2,6-dichloroanilino)azepan-2-one
CID 65469586
3-(2,5-dichloro-4-methylanilino)azepan-2-one
CID 113445834
3-[(1-methylpyrazol-4-yl)amino]azepan-2-one
CID 79770473
(3S)-3-(pyrimidin-2-ylamino)azepan-2-one
CID 40506869
1-(4-chlorophenyl)-3-(2-oxoazepan-3-yl)urea
CID 2805571
3-[4-(4-bromophenoxy)anilino]azepan-2-one
CID 42891571
2-bromo-4-chloro-N-(2-oxoazepan-3-yl)benzamide
CID 113257291
N-[2-methyl-4-[[(3R)-2-oxoazepan-3-yl]amino]phenyl]acetamide
CID 25344003
2-(3,5-dichloroanilino)-N-(1-methylpiperidin-4-yl)-4-[[(3S)-2-oxoazepan-3-yl]amino]pyrimidine-5-carboxamide
CID 71553087
4-chloro-2-[(2-oxopiperidin-3-yl)amino]benzonitrile
CID 63082095
3-(2,6-difluoro-3-methylanilino)azepan-2-one
CID 82818891

Frequently Asked Questions

What is the IUPAC name of 3-(3,5-dichloroanilino)azepan-2-one?
The IUPAC name of 3-(3,5-dichloroanilino)azepan-2-one (CID 43199170) is 3-(3,5-dichloroanilino)azepan-2-one.
What is the SMILES notation for 3-(3,5-dichloroanilino)azepan-2-one?
The canonical SMILES for 3-(3,5-dichloroanilino)azepan-2-one is O=C1NCCCCC1Nc1cc(Cl)cc(Cl)c1.
What is the InChIKey of 3-(3,5-dichloroanilino)azepan-2-one?
The InChIKey is OIRWAMCVQCCGST-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14Cl2N2O/c13-8-5-9(14)7-10(6-8)16-11-3-1-2-4-15-12(11)17/h5-7,11,16H,1-4H2,(H,15,17).
What are the key properties of 3-(3,5-dichloroanilino)azepan-2-one?
3-(3,5-dichloroanilino)azepan-2-one has a molecular weight of 273.16 g/mol, XLogP of 3.07, 2 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3,5-dichloroanilino)azepan-2-one is sourced from PubChem (CID 43199170), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).