(7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione

C16H16N2O3 — CID 6177645

IUPAC(7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione
SMILESO=c1[nH]n(CCO)c2c(c1=O)CC/C2=C\c1ccccc1
InChIInChI=1S/C16H16N2O3/c19-9-8-18-14-12(10-11-4-2-1-3-5-11)6-7-13(14)15(20)16(21)17-18/h1-5,10,19H,6-9H2,(H,17,21)/b12-10+
InChIKeyLBGFNWRTDDDLHP-ZRDIBKRKSA-N
MW284.31 g/mol
LogP1.02
Rot. Bonds3

About (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione

(7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione (PubChem CID 6177645) has the molecular formula C16H16N2O3 and a molecular weight of 284.31 g/mol. Its IUPAC name is (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione.

Molecular Properties

Compound Name(7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione
PubChem CID6177645
Molecular FormulaC16H16N2O3
Molecular Weight284.31 g/mol
Exact Mass284.12
IUPAC Name(7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione
SMILESO=c1[nH]n(CCO)c2c(c1=O)CC/C2=C\c1ccccc1
InChIInChI=1S/C16H16N2O3/c19-9-8-18-14-12(10-11-4-2-1-3-5-11)6-7-13(14)15(20)16(21)17-18/h1-5,10,19H,6-9H2,(H,17,21)/b12-10+
InChIKeyLBGFNWRTDDDLHP-ZRDIBKRKSA-N
XLogP1.02
TPSA75.09 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500284.31
LogP ≤ 51.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

Analyze (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione with MolForge

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Related Compounds

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CID 73042587
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CID 13375265
(4Z)-4-benzylidene-2,3-dihydronaphthalen-1-one
CID 10399128
4-benzylidene-5-(hydroxymethylidene)pyrazolidin-3-one
CID 123412789
(6E)-2,6-dibenzylidenecyclohexan-1-one
CID 1240877
(6Z)-6-benzylidene-2,2-bis(hydroxymethyl)cyclohexan-1-one
CID 117060458
(3E)-3-benzylidene-2-(2-hydroxyethyl)isoindol-1-one
CID 177425418
(3Z,5E)-3,5-dibenzylidene-1-methylpiperidin-4-one
CID 6374106
(5Z)-5-benzylidene-1-methyl-6,7-dihydroindazol-4-one
CID 47213484
(3E,6E)-3,6-dibenzylidenepiperazine-2,5-dione
CID 6992142
2-benzylidene-4-(hydroxymethyl)cyclohexan-1-one
CID 68643008

Frequently Asked Questions

What is the IUPAC name of (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione?
The IUPAC name of (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione (CID 6177645) is (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione.
What is the SMILES notation for (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione?
The canonical SMILES for (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione is O=c1[nH]n(CCO)c2c(c1=O)CC/C2=C\c1ccccc1.
What is the InChIKey of (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione?
The InChIKey is LBGFNWRTDDDLHP-ZRDIBKRKSA-N. The full InChI is InChI=1S/C16H16N2O3/c19-9-8-18-14-12(10-11-4-2-1-3-5-11)6-7-13(14)15(20)16(21)17-18/h1-5,10,19H,6-9H2,(H,17,21)/b12-10+.
What are the key properties of (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione?
(7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione has a molecular weight of 284.31 g/mol, XLogP of 1.02, 3 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (7E)-7-benzylidene-1-(2-hydroxyethyl)-5,6-dihydro-2H-cyclopenta[c]pyridazine-3,4-dione is sourced from PubChem (CID 6177645), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).