(8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione

C15H21NO2 — CID 123658375

IUPAC(8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione
SMILESC/C=C1/CC2NC(=O)C(C(C)C)CC2C=CC1=O
InChIInChI=1S/C15H21NO2/c1-4-10-8-13-11(5-6-14(10)17)7-12(9(2)3)15(18)16-13/h4-6,9,11-13H,7-8H2,1-3H3,(H,16,18)/b10-4-
InChIKeyIULROTPDQCSWRT-WMZJFQQLSA-N
MW247.34 g/mol
LogP2.24
Rot. Bonds1

About (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione

(8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione (PubChem CID 123658375) has the molecular formula C15H21NO2 and a molecular weight of 247.34 g/mol. Its IUPAC name is (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione.

Molecular Properties

Compound Name(8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione
PubChem CID123658375
Molecular FormulaC15H21NO2
Molecular Weight247.34 g/mol
Exact Mass247.16
IUPAC Name(8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione
SMILESC/C=C1/CC2NC(=O)C(C(C)C)CC2C=CC1=O
InChIInChI=1S/C15H21NO2/c1-4-10-8-13-11(5-6-14(10)17)7-12(9(2)3)15(18)16-13/h4-6,9,11-13H,7-8H2,1-3H3,(H,16,18)/b10-4-
InChIKeyIULROTPDQCSWRT-WMZJFQQLSA-N
XLogP2.24
TPSA46.17 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500247.34
LogP ≤ 52.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione?
The IUPAC name of (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione (CID 123658375) is (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione.
What is the SMILES notation for (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione?
The canonical SMILES for (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione is C/C=C1/CC2NC(=O)C(C(C)C)CC2C=CC1=O.
What is the InChIKey of (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione?
The InChIKey is IULROTPDQCSWRT-WMZJFQQLSA-N. The full InChI is InChI=1S/C15H21NO2/c1-4-10-8-13-11(5-6-14(10)17)7-12(9(2)3)15(18)16-13/h4-6,9,11-13H,7-8H2,1-3H3,(H,16,18)/b10-4-.
What are the key properties of (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione?
(8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione has a molecular weight of 247.34 g/mol, XLogP of 2.24, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (8Z)-8-ethylidene-3-propan-2-yl-1,3,4,4a,9,9a-hexahydrocyclohepta[b]pyridine-2,7-dione is sourced from PubChem (CID 123658375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).