3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane

C18H20ClNO — CID 143383802

IUPAC3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane
SMILESC/C=C\c1ccc2ncc(Cl)cc2c(=O)c1/C=C\C.CC
InChIInChI=1S/C16H14ClNO.C2H6/c1-3-5-11-7-8-15-14(9-12(17)10-18-15)16(19)13(11)6-4-2;1-2/h3-10H,1-2H3;1-2H3/b5-3-,6-4-;
InChIKeyHXPIEZDIQCOYTP-VIOUERSGSA-N
MW301.82 g/mol
LogP5.34
Rot. Bonds2

About 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane

3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane (PubChem CID 143383802) has the molecular formula C18H20ClNO and a molecular weight of 301.82 g/mol. Its IUPAC name is 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane.

Molecular Properties

Compound Name3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane
PubChem CID143383802
Molecular FormulaC18H20ClNO
Molecular Weight301.82 g/mol
Exact Mass301.12
IUPAC Name3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane
SMILESC/C=C\c1ccc2ncc(Cl)cc2c(=O)c1/C=C\C.CC
InChIInChI=1S/C16H14ClNO.C2H6/c1-3-5-11-7-8-15-14(9-12(17)10-18-15)16(19)13(11)6-4-2;1-2/h3-10H,1-2H3;1-2H3/b5-3-,6-4-;
InChIKeyHXPIEZDIQCOYTP-VIOUERSGSA-N
XLogP5.34
TPSA29.96 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms21
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500301.82
LogP ≤ 55.34
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Frequently Asked Questions

What is the IUPAC name of 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane?
The IUPAC name of 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane (CID 143383802) is 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane.
What is the SMILES notation for 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane?
The canonical SMILES for 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane is C/C=C\c1ccc2ncc(Cl)cc2c(=O)c1/C=C\C.CC.
What is the InChIKey of 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane?
The InChIKey is HXPIEZDIQCOYTP-VIOUERSGSA-N. The full InChI is InChI=1S/C16H14ClNO.C2H6/c1-3-5-11-7-8-15-14(9-12(17)10-18-15)16(19)13(11)6-4-2;1-2/h3-10H,1-2H3;1-2H3/b5-3-,6-4-;.
What are the key properties of 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane?
3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane has a molecular weight of 301.82 g/mol, XLogP of 5.34, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-6,7-bis[(Z)-prop-1-enyl]cyclohepta[b]pyridin-5-one;ethane is sourced from PubChem (CID 143383802), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).