(Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile

C10H13FN2 — CID 170619252

IUPAC(Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile
SMILESC=C(C#N)/C=C(\C(=C)F)C(N)CC
InChIInChI=1S/C10H13FN2/c1-4-10(13)9(8(3)11)5-7(2)6-12/h5,10H,2-4,13H2,1H3/b9-5+
InChIKeyXSWZRYZTISQSJJ-WEVVVXLNSA-N
MW180.23 g/mol
LogP2.21
Rot. Bonds4

About (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile

(Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile (PubChem CID 170619252) has the molecular formula C10H13FN2 and a molecular weight of 180.23 g/mol. Its IUPAC name is (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile.

Molecular Properties

Compound Name(Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile
PubChem CID170619252
Molecular FormulaC10H13FN2
Molecular Weight180.23 g/mol
Exact Mass180.11
IUPAC Name(Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile
SMILESC=C(C#N)/C=C(\C(=C)F)C(N)CC
InChIInChI=1S/C10H13FN2/c1-4-10(13)9(8(3)11)5-7(2)6-12/h5,10H,2-4,13H2,1H3/b9-5+
InChIKeyXSWZRYZTISQSJJ-WEVVVXLNSA-N
XLogP2.21
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500180.23
LogP ≤ 52.21
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

Analyze (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile 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 (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile?
The IUPAC name of (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile (CID 170619252) is (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile.
What is the SMILES notation for (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile?
The canonical SMILES for (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile is C=C(C#N)/C=C(\C(=C)F)C(N)CC.
What is the InChIKey of (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile?
The InChIKey is XSWZRYZTISQSJJ-WEVVVXLNSA-N. The full InChI is InChI=1S/C10H13FN2/c1-4-10(13)9(8(3)11)5-7(2)6-12/h5,10H,2-4,13H2,1H3/b9-5+.
What are the key properties of (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile?
(Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile has a molecular weight of 180.23 g/mol, XLogP of 2.21, 4 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (Z)-5-amino-4-(1-fluoroethenyl)-2-methylidenehept-3-enenitrile is sourced from PubChem (CID 170619252), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).