2,4-diamino-2,3,3,4-tetrachloropentanedinitrile

C5H4Cl4N4 — CID 23049398

IUPAC2,4-diamino-2,3,3,4-tetrachloropentanedinitrile
SMILESN#CC(N)(Cl)C(Cl)(Cl)C(N)(Cl)C#N
InChIInChI=1S/C5H4Cl4N4/c6-3(12,1-10)5(8,9)4(7,13)2-11/h12-13H2
InChIKeyKOZJAUOMVSVHBV-UHFFFAOYSA-N
MW261.93 g/mol
LogP1.00
Rot. Bonds2

About 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile

2,4-diamino-2,3,3,4-tetrachloropentanedinitrile (PubChem CID 23049398) has the molecular formula C5H4Cl4N4 and a molecular weight of 261.93 g/mol. Its IUPAC name is 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile.

Molecular Properties

Compound Name2,4-diamino-2,3,3,4-tetrachloropentanedinitrile
PubChem CID23049398
Molecular FormulaC5H4Cl4N4
Molecular Weight261.93 g/mol
Exact Mass259.92
IUPAC Name2,4-diamino-2,3,3,4-tetrachloropentanedinitrile
SMILESN#CC(N)(Cl)C(Cl)(Cl)C(N)(Cl)C#N
InChIInChI=1S/C5H4Cl4N4/c6-3(12,1-10)5(8,9)4(7,13)2-11/h12-13H2
InChIKeyKOZJAUOMVSVHBV-UHFFFAOYSA-N
XLogP1.00
TPSA99.62 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.93
LogP ≤ 51.00
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'N-C-halo', 'substructure': 'N/A'}

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Related Compounds

(2S)-2-amino-2-chloropropanenitrile;hydrochloride
CID 88739568
2-amino-3-chloro-2-methylpropanenitrile
CID 139645782
2,2-dichloropropanenitrile
CID 5058831
1-aminoethane-1,1,2-tricarbonitrile
CID 54314011
2-chloro-2,2-bis(methylsulfanyl)acetonitrile
CID 11041098
2,2-diaminobutanenitrile
CID 141036920
acetonitrile;2,2,2-trichloroacetonitrile
CID 160851844
2-chloro-2-(trichloromethyl)butanenitrile
CID 139961947
2-(aminomethyl)-2-prop-2-enylpent-4-enenitrile
CID 57269816
2-amino-2,4,4-trimethylpentanedinitrile
CID 170007153
2-chloro-2-(chloromethyl)-3,3,3-trifluoropropanenitrile
CID 139915691
2,2-dichloroheptanedinitrile
CID 86237913

Frequently Asked Questions

What is the IUPAC name of 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile?
The IUPAC name of 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile (CID 23049398) is 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile.
What is the SMILES notation for 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile?
The canonical SMILES for 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile is N#CC(N)(Cl)C(Cl)(Cl)C(N)(Cl)C#N.
What is the InChIKey of 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile?
The InChIKey is KOZJAUOMVSVHBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4Cl4N4/c6-3(12,1-10)5(8,9)4(7,13)2-11/h12-13H2.
What are the key properties of 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile?
2,4-diamino-2,3,3,4-tetrachloropentanedinitrile has a molecular weight of 261.93 g/mol, XLogP of 1.00, 2 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-diamino-2,3,3,4-tetrachloropentanedinitrile is sourced from PubChem (CID 23049398), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).