(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile

C14H14FN3 — CID 130250600

IUPAC(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile
SMILESC=C(/C(F)=C\C(C#N)=C/C)[C@H]1CCc2cncn21
InChIInChI=1S/C14H14FN3/c1-3-11(7-16)6-13(15)10(2)14-5-4-12-8-17-9-18(12)14/h3,6,8-9,14H,2,4-5H2,1H3/b11-3+,13-6+/t14-/m1/s1
InChIKeySUHLQQGMJPYYEF-NEASVPFDSA-N
MW243.28 g/mol
LogP3.25
Rot. Bonds3

About (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile

(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile (PubChem CID 130250600) has the molecular formula C14H14FN3 and a molecular weight of 243.28 g/mol. Its IUPAC name is (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile.

Molecular Properties

Compound Name(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile
PubChem CID130250600
Molecular FormulaC14H14FN3
Molecular Weight243.28 g/mol
Exact Mass243.12
IUPAC Name(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile
SMILESC=C(/C(F)=C\C(C#N)=C/C)[C@H]1CCc2cncn21
InChIInChI=1S/C14H14FN3/c1-3-11(7-16)6-13(15)10(2)14-5-4-12-8-17-9-18(12)14/h3,6,8-9,14H,2,4-5H2,1H3/b11-3+,13-6+/t14-/m1/s1
InChIKeySUHLQQGMJPYYEF-NEASVPFDSA-N
XLogP3.25
TPSA41.61 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500243.28
LogP ≤ 53.25
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

Analyze (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile?
The IUPAC name of (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile (CID 130250600) is (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile.
What is the SMILES notation for (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile?
The canonical SMILES for (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile is C=C(/C(F)=C\C(C#N)=C/C)[C@H]1CCc2cncn21.
What is the InChIKey of (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile?
The InChIKey is SUHLQQGMJPYYEF-NEASVPFDSA-N. The full InChI is InChI=1S/C14H14FN3/c1-3-11(7-16)6-13(15)10(2)14-5-4-12-8-17-9-18(12)14/h3,6,8-9,14H,2,4-5H2,1H3/b11-3+,13-6+/t14-/m1/s1.
What are the key properties of (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile?
(2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile has a molecular weight of 243.28 g/mol, XLogP of 3.25, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (2E,3E)-5-[(5R)-6,7-dihydro-5H-pyrrolo[1,2-c]imidazol-5-yl]-2-ethylidene-4-fluorohexa-3,5-dienenitrile is sourced from PubChem (CID 130250600), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).