2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile

C15H9ClN4 — CID 4140225

IUPAC2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile
SMILESN#CCC(/N=C/C=C(Cl)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C15H9ClN4/c16-14(12-4-2-1-3-5-12)7-9-20-15(6-8-17)13(10-18)11-19/h1-5,7,9H,6H2/b14-7?,20-9+
InChIKeyLUESIVIGJJEORH-RDPRCMAUSA-N
MW280.72 g/mol
LogP3.55
Rot. Bonds4

About 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile

2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile (PubChem CID 4140225) has the molecular formula C15H9ClN4 and a molecular weight of 280.72 g/mol. Its IUPAC name is 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile.

Molecular Properties

Compound Name2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile
PubChem CID4140225
Molecular FormulaC15H9ClN4
Molecular Weight280.72 g/mol
Exact Mass280.05
IUPAC Name2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile
SMILESN#CCC(/N=C/C=C(Cl)c1ccccc1)=C(C#N)C#N
InChIInChI=1S/C15H9ClN4/c16-14(12-4-2-1-3-5-12)7-9-20-15(6-8-17)13(10-18)11-19/h1-5,7,9H,6H2/b14-7?,20-9+
InChIKeyLUESIVIGJJEORH-RDPRCMAUSA-N
XLogP3.55
TPSA83.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500280.72
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile?
The IUPAC name of 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile (CID 4140225) is 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile.
What is the SMILES notation for 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile?
The canonical SMILES for 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile is N#CCC(/N=C/C=C(Cl)c1ccccc1)=C(C#N)C#N.
What is the InChIKey of 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile?
The InChIKey is LUESIVIGJJEORH-RDPRCMAUSA-N. The full InChI is InChI=1S/C15H9ClN4/c16-14(12-4-2-1-3-5-12)7-9-20-15(6-8-17)13(10-18)11-19/h1-5,7,9H,6H2/b14-7?,20-9+.
What are the key properties of 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile?
2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile has a molecular weight of 280.72 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(3-chloro-3-phenylprop-2-enylidene)amino]prop-1-ene-1,1,3-tricarbonitrile is sourced from PubChem (CID 4140225), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).