2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

C16H17Cl2NO — CID 83207956

IUPAC2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(Cc3ccc(Cl)cc3Cl)cc21
InChIInChI=1S/C16H17Cl2NO/c17-13-6-5-12(15(18)7-13)9-19-8-11-3-1-2-4-16(20)14(11)10-19/h5-8,10,16,20H,1-4,9H2
InChIKeyOMKMEMDTXNQUDB-UHFFFAOYSA-N
MW310.22 g/mol
LogP4.60
Rot. Bonds2

About 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol

2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (PubChem CID 83207956) has the molecular formula C16H17Cl2NO and a molecular weight of 310.22 g/mol. Its IUPAC name is 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.

Molecular Properties

Compound Name2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
PubChem CID83207956
Molecular FormulaC16H17Cl2NO
Molecular Weight310.22 g/mol
Exact Mass309.07
IUPAC Name2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol
SMILESOC1CCCCc2cn(Cc3ccc(Cl)cc3Cl)cc21
InChIInChI=1S/C16H17Cl2NO/c17-13-6-5-12(15(18)7-13)9-19-8-11-3-1-2-4-16(20)14(11)10-19/h5-8,10,16,20H,1-4,9H2
InChIKeyOMKMEMDTXNQUDB-UHFFFAOYSA-N
XLogP4.60
TPSA25.16 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.22
LogP ≤ 54.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The IUPAC name of 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol (CID 83207956) is 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol.
What is the SMILES notation for 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The canonical SMILES for 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is OC1CCCCc2cn(Cc3ccc(Cl)cc3Cl)cc21.
What is the InChIKey of 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
The InChIKey is OMKMEMDTXNQUDB-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H17Cl2NO/c17-13-6-5-12(15(18)7-13)9-19-8-11-3-1-2-4-16(20)14(11)10-19/h5-8,10,16,20H,1-4,9H2.
What are the key properties of 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol?
2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol has a molecular weight of 310.22 g/mol, XLogP of 4.60, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-dichlorophenyl)methyl]-5,6,7,8-tetrahydro-4H-cyclohepta[c]pyrrol-4-ol is sourced from PubChem (CID 83207956), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).