(E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile

C7H4Cl2N2S — CID 107967399

IUPAC(E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
SMILESN#C/C=C(/N)c1cc(Cl)sc1Cl
InChIInChI=1S/C7H4Cl2N2S/c8-6-3-4(7(9)12-6)5(11)1-2-10/h1,3H,11H2/b5-1+
InChIKeyLQICKXNCKPBLNJ-ORCRQEGFSA-N
MW219.10 g/mol
LogP2.88
Rot. Bonds1

About (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile

(E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile (PubChem CID 107967399) has the molecular formula C7H4Cl2N2S and a molecular weight of 219.10 g/mol. Its IUPAC name is (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
PubChem CID107967399
Molecular FormulaC7H4Cl2N2S
Molecular Weight219.10 g/mol
Exact Mass217.95
IUPAC Name(E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile
SMILESN#C/C=C(/N)c1cc(Cl)sc1Cl
InChIInChI=1S/C7H4Cl2N2S/c8-6-3-4(7(9)12-6)5(11)1-2-10/h1,3H,11H2/b5-1+
InChIKeyLQICKXNCKPBLNJ-ORCRQEGFSA-N
XLogP2.88
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500219.10
LogP ≤ 52.88
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile (CID 107967399) is (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile is N#C/C=C(/N)c1cc(Cl)sc1Cl.
What is the InChIKey of (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
The InChIKey is LQICKXNCKPBLNJ-ORCRQEGFSA-N. The full InChI is InChI=1S/C7H4Cl2N2S/c8-6-3-4(7(9)12-6)5(11)1-2-10/h1,3H,11H2/b5-1+.
What are the key properties of (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile?
(E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile has a molecular weight of 219.10 g/mol, XLogP of 2.88, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(2,5-dichlorothiophen-3-yl)prop-2-enenitrile is sourced from PubChem (CID 107967399), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).