2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile

C9H6Cl4N2O — CID 88835181

IUPAC2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1cc(N(Cl)CCO)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl4N2O/c10-7-5(4-14)3-6(8(11)9(7)12)15(13)1-2-16/h3,16H,1-2H2
InChIKeyVYTTWOUZKVDNMW-UHFFFAOYSA-N
MW299.97 g/mol
LogP3.47
Rot. Bonds3

About 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile

2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile (PubChem CID 88835181) has the molecular formula C9H6Cl4N2O and a molecular weight of 299.97 g/mol. Its IUPAC name is 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile.

Molecular Properties

Compound Name2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile
PubChem CID88835181
Molecular FormulaC9H6Cl4N2O
Molecular Weight299.97 g/mol
Exact Mass297.92
IUPAC Name2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile
SMILESN#Cc1cc(N(Cl)CCO)c(Cl)c(Cl)c1Cl
InChIInChI=1S/C9H6Cl4N2O/c10-7-5(4-14)3-6(8(11)9(7)12)15(13)1-2-16/h3,16H,1-2H2
InChIKeyVYTTWOUZKVDNMW-UHFFFAOYSA-N
XLogP3.47
TPSA47.26 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500299.97
LogP ≤ 53.47
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'halogenated_ring_2', 'substructure': 'N/A'}, {'alert_name': 'N-halo', 'substructure': 'N/A'}

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Related Compounds

5-[2-Aminoethyl(chloro)amino]-2,3,4-trichlorobenzonitrile
CID 53718387
2-[2,3,4-Trichloro-5-(2,3,4,5,6-pentachlorophenyl)anilino]ethanol
CID 57140613

Frequently Asked Questions

What is the IUPAC name of 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile?
The IUPAC name of 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile (CID 88835181) is 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile.
What is the SMILES notation for 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile?
The canonical SMILES for 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile is N#Cc1cc(N(Cl)CCO)c(Cl)c(Cl)c1Cl.
What is the InChIKey of 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile?
The InChIKey is VYTTWOUZKVDNMW-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6Cl4N2O/c10-7-5(4-14)3-6(8(11)9(7)12)15(13)1-2-16/h3,16H,1-2H2.
What are the key properties of 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile?
2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile has a molecular weight of 299.97 g/mol, XLogP of 3.47, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,3,4-trichloro-5-[chloro(2-hydroxyethyl)amino]benzonitrile is sourced from PubChem (CID 88835181), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).