(E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile

C9H6Cl2N2 — CID 67179991

IUPAC(E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C=C(/N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-3,5H,13H2/b9-3+
InChIKeyMZWBXUYVDDLQOE-YCRREMRBSA-N
MW213.07 g/mol
LogP2.82
Rot. Bonds1

About (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile

(E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile (PubChem CID 67179991) has the molecular formula C9H6Cl2N2 and a molecular weight of 213.07 g/mol. Its IUPAC name is (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile.

Molecular Properties

Compound Name(E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile
PubChem CID67179991
Molecular FormulaC9H6Cl2N2
Molecular Weight213.07 g/mol
Exact Mass211.99
IUPAC Name(E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile
SMILESN#C/C=C(/N)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C9H6Cl2N2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-3,5H,13H2/b9-3+
InChIKeyMZWBXUYVDDLQOE-YCRREMRBSA-N
XLogP2.82
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.07
LogP ≤ 52.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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-(3,4-dichlorophenyl)prop-2-enenitrile?
The IUPAC name of (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile (CID 67179991) is (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile.
What is the SMILES notation for (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The canonical SMILES for (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile is N#C/C=C(/N)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile?
The InChIKey is MZWBXUYVDDLQOE-YCRREMRBSA-N. The full InChI is InChI=1S/C9H6Cl2N2/c10-7-2-1-6(5-8(7)11)9(13)3-4-12/h1-3,5H,13H2/b9-3+.
What are the key properties of (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile?
(E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile has a molecular weight of 213.07 g/mol, XLogP of 2.82, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-amino-3-(3,4-dichlorophenyl)prop-2-enenitrile is sourced from PubChem (CID 67179991), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).