1-(3-chlorophenyl)ethanimine;hydrate

C8H10ClNO — CID 162337384

IUPAC1-(3-chlorophenyl)ethanimine;hydrate
SMILESO.[H]/N=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C8H8ClN.H2O/c1-6(10)7-3-2-4-8(9)5-7;/h2-5,10H,1H3;1H2/b10-6+;
InChIKeyNAXSGZLRXWYVLP-AAGWESIMSA-N
MW171.63 g/mol
LogP1.90
Rot. Bonds1

About 1-(3-chlorophenyl)ethanimine;hydrate

1-(3-chlorophenyl)ethanimine;hydrate (PubChem CID 162337384) has the molecular formula C8H10ClNO and a molecular weight of 171.63 g/mol. Its IUPAC name is 1-(3-chlorophenyl)ethanimine;hydrate.

Molecular Properties

Compound Name1-(3-chlorophenyl)ethanimine;hydrate
PubChem CID162337384
Molecular FormulaC8H10ClNO
Molecular Weight171.63 g/mol
Exact Mass171.05
IUPAC Name1-(3-chlorophenyl)ethanimine;hydrate
SMILESO.[H]/N=C(\C)c1cccc(Cl)c1
InChIInChI=1S/C8H8ClN.H2O/c1-6(10)7-3-2-4-8(9)5-7;/h2-5,10H,1H3;1H2/b10-6+;
InChIKeyNAXSGZLRXWYVLP-AAGWESIMSA-N
XLogP1.90
TPSA55.35 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.63
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}

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Related Compounds

1-(3-tert-butylphenyl)ethanimine
CID 175635201
methyl 3-chlorobenzenecarboximidothioate;hydroiodide
CID 134101984
1-(3-chlorophenyl)ethanethione
CID 89040141
ethane;1-phenylethanimine
CID 91121262
1-[(E)-but-2-en-2-yl]-3-chlorobenzene
CID 20717800
1-(7,8-diazabicyclo[4.2.0]octa-1(6),2,4,7-tetraen-3-yl)ethanimine
CID 143554696
3-(3-chlorophenyl)-3-iminopropanal
CID 86737070
1-[3-(3-ethylphenyl)phenyl]ethanimine
CID 145495072
3-chloro-3-(3-chlorophenyl)-2-methylprop-2-enenitrile
CID 76922289
4-(3-chlorophenyl)-2-imino-4-oxobutanoic acid
CID 54241636
acetic acid;1,3-dichlorobenzene;hydrate
CID 118105432
1-chloro-3-[1-(3-chlorophenyl)ethenyl]benzene
CID 10243768

Frequently Asked Questions

What is the IUPAC name of 1-(3-chlorophenyl)ethanimine;hydrate?
The IUPAC name of 1-(3-chlorophenyl)ethanimine;hydrate (CID 162337384) is 1-(3-chlorophenyl)ethanimine;hydrate.
What is the SMILES notation for 1-(3-chlorophenyl)ethanimine;hydrate?
The canonical SMILES for 1-(3-chlorophenyl)ethanimine;hydrate is O.[H]/N=C(\C)c1cccc(Cl)c1.
What is the InChIKey of 1-(3-chlorophenyl)ethanimine;hydrate?
The InChIKey is NAXSGZLRXWYVLP-AAGWESIMSA-N. The full InChI is InChI=1S/C8H8ClN.H2O/c1-6(10)7-3-2-4-8(9)5-7;/h2-5,10H,1H3;1H2/b10-6+;.
What are the key properties of 1-(3-chlorophenyl)ethanimine;hydrate?
1-(3-chlorophenyl)ethanimine;hydrate has a molecular weight of 171.63 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chlorophenyl)ethanimine;hydrate is sourced from PubChem (CID 162337384), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).