2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one

C12H14FNO — CID 142830341

IUPAC2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one
SMILESC=C/C(=C(F)\C=C/C)C1NC(=O)C=C1C
InChIInChI=1S/C12H14FNO/c1-4-6-10(13)9(5-2)12-8(3)7-11(15)14-12/h4-7,12H,2H2,1,3H3,(H,14,15)/b6-4-,10-9-
InChIKeyPQBILRPSAHRINO-DRBYQGIJSA-N
MW207.25 g/mol
LogP2.42
Rot. Bonds3

About 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one

2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one (PubChem CID 142830341) has the molecular formula C12H14FNO and a molecular weight of 207.25 g/mol. Its IUPAC name is 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one.

Molecular Properties

Compound Name2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one
PubChem CID142830341
Molecular FormulaC12H14FNO
Molecular Weight207.25 g/mol
Exact Mass207.11
IUPAC Name2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one
SMILESC=C/C(=C(F)\C=C/C)C1NC(=O)C=C1C
InChIInChI=1S/C12H14FNO/c1-4-6-10(13)9(5-2)12-8(3)7-11(15)14-12/h4-7,12H,2H2,1,3H3,(H,14,15)/b6-4-,10-9-
InChIKeyPQBILRPSAHRINO-DRBYQGIJSA-N
XLogP2.42
TPSA29.10 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.25
LogP ≤ 52.42
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one?
The IUPAC name of 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one (CID 142830341) is 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one.
What is the SMILES notation for 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one?
The canonical SMILES for 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one is C=C/C(=C(F)\C=C/C)C1NC(=O)C=C1C.
What is the InChIKey of 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one?
The InChIKey is PQBILRPSAHRINO-DRBYQGIJSA-N. The full InChI is InChI=1S/C12H14FNO/c1-4-6-10(13)9(5-2)12-8(3)7-11(15)14-12/h4-7,12H,2H2,1,3H3,(H,14,15)/b6-4-,10-9-.
What are the key properties of 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one?
2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one has a molecular weight of 207.25 g/mol, XLogP of 2.42, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3Z,5Z)-4-fluorohepta-1,3,5-trien-3-yl]-3-methyl-1,2-dihydropyrrol-5-one is sourced from PubChem (CID 142830341), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).