4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile

C10H6Cl2N2 — CID 170474857

IUPAC4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C10H6Cl2N2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h5-6H,2,14H2
InChIKeyXMKRRZWQOKHXJY-UHFFFAOYSA-N
MW225.08 g/mol
LogP2.84
Rot. Bonds

About 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile

4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile (PubChem CID 170474857) has the molecular formula C10H6Cl2N2 and a molecular weight of 225.08 g/mol. Its IUPAC name is 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile.

Molecular Properties

Compound Name4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile
PubChem CID170474857
Molecular FormulaC10H6Cl2N2
Molecular Weight225.08 g/mol
Exact Mass223.99
IUPAC Name4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile
SMILESN#CCC#Cc1cc(Cl)cc(Cl)c1N
InChIInChI=1S/C10H6Cl2N2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h5-6H,2,14H2
InChIKeyXMKRRZWQOKHXJY-UHFFFAOYSA-N
XLogP2.84
TPSA49.81 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500225.08
LogP ≤ 52.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile?
The IUPAC name of 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile (CID 170474857) is 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile.
What is the SMILES notation for 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile?
The canonical SMILES for 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile is N#CCC#Cc1cc(Cl)cc(Cl)c1N.
What is the InChIKey of 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile?
The InChIKey is XMKRRZWQOKHXJY-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H6Cl2N2/c11-8-5-7(3-1-2-4-13)10(14)9(12)6-8/h5-6H,2,14H2.
What are the key properties of 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile?
4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile has a molecular weight of 225.08 g/mol, XLogP of 2.84, 0 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-amino-3,5-dichlorophenyl)but-3-ynenitrile is sourced from PubChem (CID 170474857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).