4-[(chloroamino)methyl]benzonitrile;hydrate

C8H9ClN2O — CID 142785100

IUPAC4-[(chloroamino)methyl]benzonitrile;hydrate
SMILESN#Cc1ccc(CNCl)cc1.O
InChIInChI=1S/C8H7ClN2.H2O/c9-11-6-8-3-1-7(5-10)2-4-8;/h1-4,11H,6H2;1H2
InChIKeyKDGRLHKLGZIVFW-UHFFFAOYSA-N
MW184.63 g/mol
LogP0.98
Rot. Bonds2

About 4-[(chloroamino)methyl]benzonitrile;hydrate

4-[(chloroamino)methyl]benzonitrile;hydrate (PubChem CID 142785100) has the molecular formula C8H9ClN2O and a molecular weight of 184.63 g/mol. Its IUPAC name is 4-[(chloroamino)methyl]benzonitrile;hydrate.

Molecular Properties

Compound Name4-[(chloroamino)methyl]benzonitrile;hydrate
PubChem CID142785100
Molecular FormulaC8H9ClN2O
Molecular Weight184.63 g/mol
Exact Mass184.04
IUPAC Name4-[(chloroamino)methyl]benzonitrile;hydrate
SMILESN#Cc1ccc(CNCl)cc1.O
InChIInChI=1S/C8H7ClN2.H2O/c9-11-6-8-3-1-7(5-10)2-4-8;/h1-4,11H,6H2;1H2
InChIKeyKDGRLHKLGZIVFW-UHFFFAOYSA-N
XLogP0.98
TPSA67.32 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.63
LogP ≤ 50.98
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Related Compounds

4-[[(4-cyanophenyl)methylamino]methyl]benzonitrile;hydrochloride
CID 44629811
4-[[(4-hydroxyphenyl)methylamino]methyl]benzonitrile
CID 60776871
4-(anilinomethyl)benzonitrile
CID 11148468
azane;benzene-1,4-dicarbonitrile
CID 174336566
4-[[(4-tert-butylphenyl)methylamino]methyl]benzonitrile
CID 60776869
4-[(4-fluorophenyl)methylamino]benzonitrile
CID 22353725
2-amino-N-[(4-cyanophenyl)methyl]acetamide
CID 60919000
4-[(4-hydroxyanilino)methyl]benzonitrile
CID 43742708
4-[[(3-chloro-4-methylphenyl)methylamino]methyl]benzonitrile
CID 106816587
2-(4-chlorophenyl)-N-[(4-cyanophenyl)methyl]acetamide
CID 46587399
4-[[(3,4,5-trifluorophenyl)methylamino]methyl]benzonitrile
CID 63052744
4-[[(3-hydroxy-2,3-dimethylbutan-2-yl)amino]methyl]benzonitrile
CID 103911853

Frequently Asked Questions

What is the IUPAC name of 4-[(chloroamino)methyl]benzonitrile;hydrate?
The IUPAC name of 4-[(chloroamino)methyl]benzonitrile;hydrate (CID 142785100) is 4-[(chloroamino)methyl]benzonitrile;hydrate.
What is the SMILES notation for 4-[(chloroamino)methyl]benzonitrile;hydrate?
The canonical SMILES for 4-[(chloroamino)methyl]benzonitrile;hydrate is N#Cc1ccc(CNCl)cc1.O.
What is the InChIKey of 4-[(chloroamino)methyl]benzonitrile;hydrate?
The InChIKey is KDGRLHKLGZIVFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7ClN2.H2O/c9-11-6-8-3-1-7(5-10)2-4-8;/h1-4,11H,6H2;1H2.
What are the key properties of 4-[(chloroamino)methyl]benzonitrile;hydrate?
4-[(chloroamino)methyl]benzonitrile;hydrate has a molecular weight of 184.63 g/mol, XLogP of 0.98, 2 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(chloroamino)methyl]benzonitrile;hydrate is sourced from PubChem (CID 142785100), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).