3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole

C16H21N — CID 166823071

IUPAC3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole
SMILESC/C=C\c1c(CC)c2c(n1C)C=CCC(C)=C2
InChIInChI=1S/C16H21N/c1-5-8-15-13(6-2)14-11-12(3)9-7-10-16(14)17(15)4/h5,7-8,10-11H,6,9H2,1-4H3/b8-5-
InChIKeyMGSBVDRHRDUVHS-YVMONPNESA-N
MW227.35 g/mol
LogP4.44
Rot. Bonds2

About 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole

3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole (PubChem CID 166823071) has the molecular formula C16H21N and a molecular weight of 227.35 g/mol. Its IUPAC name is 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole.

Molecular Properties

Compound Name3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole
PubChem CID166823071
Molecular FormulaC16H21N
Molecular Weight227.35 g/mol
Exact Mass227.17
IUPAC Name3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole
SMILESC/C=C\c1c(CC)c2c(n1C)C=CCC(C)=C2
InChIInChI=1S/C16H21N/c1-5-8-15-13(6-2)14-11-12(3)9-7-10-16(14)17(15)4/h5,7-8,10-11H,6,9H2,1-4H3/b8-5-
InChIKeyMGSBVDRHRDUVHS-YVMONPNESA-N
XLogP4.44
TPSA4.93 Ų
H-Bond Donors
H-Bond Acceptors1
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.35
LogP ≤ 54.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 101

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Frequently Asked Questions

What is the IUPAC name of 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole?
The IUPAC name of 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole (CID 166823071) is 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole.
What is the SMILES notation for 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole?
The canonical SMILES for 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole is C/C=C\c1c(CC)c2c(n1C)C=CCC(C)=C2.
What is the InChIKey of 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole?
The InChIKey is MGSBVDRHRDUVHS-YVMONPNESA-N. The full InChI is InChI=1S/C16H21N/c1-5-8-15-13(6-2)14-11-12(3)9-7-10-16(14)17(15)4/h5,7-8,10-11H,6,9H2,1-4H3/b8-5-.
What are the key properties of 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole?
3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole has a molecular weight of 227.35 g/mol, XLogP of 4.44, 2 rotatable bonds, 0 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 3-ethyl-1,5-dimethyl-2-[(Z)-prop-1-enyl]-6H-cyclohepta[b]pyrrole is sourced from PubChem (CID 166823071), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).