2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

C16H15Cl2NO — CID 83206534

IUPAC2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C16H15Cl2NO/c17-14-6-5-11(7-15(14)18)8-19-9-12-3-1-2-4-16(20)13(12)10-19/h5-7,9-10H,1-4,8H2
InChIKeyKHBGEXSFGBADGJ-UHFFFAOYSA-N
MW308.21 g/mol
LogP4.75
Rot. Bonds2

About 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one

2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (PubChem CID 83206534) has the molecular formula C16H15Cl2NO and a molecular weight of 308.21 g/mol. Its IUPAC name is 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.

Molecular Properties

Compound Name2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
PubChem CID83206534
Molecular FormulaC16H15Cl2NO
Molecular Weight308.21 g/mol
Exact Mass307.05
IUPAC Name2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
SMILESO=C1CCCCc2cn(Cc3ccc(Cl)c(Cl)c3)cc21
InChIInChI=1S/C16H15Cl2NO/c17-14-6-5-11(7-15(14)18)8-19-9-12-3-1-2-4-16(20)13(12)10-19/h5-7,9-10H,1-4,8H2
InChIKeyKHBGEXSFGBADGJ-UHFFFAOYSA-N
XLogP4.75
TPSA22.00 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500308.21
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

2-[(4-fluorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83206825
2-(pyridin-3-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83207005
2-[(3-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208201
2-[(5-chlorothiophen-2-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83207282
2-[(3-fluoro-4-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208382
methyl 4-[(7-oxo-5,6-dihydro-4H-isoindol-2-yl)methyl]benzoate
CID 83207496
2-[(5-chlorothiophen-2-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208512
2-(1,2-oxazol-5-ylmethyl)-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83207378
2-[(3-bromo-5-fluorophenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83207714
2-[(5-chloro-2-methoxyphenyl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83209123
2-[(3-propyl-1,2,4-oxadiazol-5-yl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one
CID 83207384
2-[(1-propan-2-ylpyrazol-3-yl)methyl]-6,7-dihydro-5H-isoindol-4-one
CID 83208701

Frequently Asked Questions

What is the IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The IUPAC name of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one (CID 83206534) is 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one.
What is the SMILES notation for 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The canonical SMILES for 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is O=C1CCCCc2cn(Cc3ccc(Cl)c(Cl)c3)cc21.
What is the InChIKey of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
The InChIKey is KHBGEXSFGBADGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15Cl2NO/c17-14-6-5-11(7-15(14)18)8-19-9-12-3-1-2-4-16(20)13(12)10-19/h5-7,9-10H,1-4,8H2.
What are the key properties of 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one?
2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one has a molecular weight of 308.21 g/mol, XLogP of 4.75, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydrocyclohepta[c]pyrrol-4-one is sourced from PubChem (CID 83206534), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).