4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride

C8H6Cl2N2O — CID 174516125

IUPAC4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cl)c(C=NO)c1
InChIInChI=1S/C8H5ClN2O.ClH/c9-8-2-1-6(4-10)3-7(8)5-11-12;/h1-3,5,12H;1H
InChIKeyUQYPKEFIHFGISB-UHFFFAOYSA-N
MW217.06 g/mol
LogP2.44
Rot. Bonds1

About 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride

4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride (PubChem CID 174516125) has the molecular formula C8H6Cl2N2O and a molecular weight of 217.06 g/mol. Its IUPAC name is 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride.

Molecular Properties

Compound Name4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride
PubChem CID174516125
Molecular FormulaC8H6Cl2N2O
Molecular Weight217.06 g/mol
Exact Mass215.99
IUPAC Name4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride
SMILESCl.N#Cc1ccc(Cl)c(C=NO)c1
InChIInChI=1S/C8H5ClN2O.ClH/c9-8-2-1-6(4-10)3-7(8)5-11-12;/h1-3,5,12H;1H
InChIKeyUQYPKEFIHFGISB-UHFFFAOYSA-N
XLogP2.44
TPSA56.38 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.06
LogP ≤ 52.44
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

3-[(Z)-hydroxyiminomethyl]-4-methoxybenzonitrile
CID 87293148
4-[(E)-hydroxyiminomethyl]-3-methoxybenzonitrile
CID 16659220
4-chloro-3-(3-chloroprop-1-enyl)benzonitrile
CID 169477329
4-[4-[(E)-hydroxyiminomethyl]-3-methylphenyl]benzonitrile
CID 87782492
3-(3-azidoprop-1-enyl)-4-chlorobenzonitrile
CID 169461741
[(2-chloro-4-cyanophenyl)methylideneamino] hypochlorite
CID 141112966
4-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 693503
4-chloro-3-iodobenzonitrile
CID 16659396
S-[3-(2-chloro-5-cyanophenyl)prop-2-enyl] ethanethioate
CID 169457201
2-chloro-4-(hydroxyiminomethyl)benzonitrile
CID 73410963
3-[(2-chloro-5-nitrophenyl)methylideneamino]benzonitrile
CID 794489
3-[[2-[(5-cyano-2-hydroxyphenyl)methylideneamino]phenyl]iminomethyl]-4-hydroxybenzonitrile
CID 137086335

Frequently Asked Questions

What is the IUPAC name of 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride?
The IUPAC name of 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride (CID 174516125) is 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride.
What is the SMILES notation for 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride?
The canonical SMILES for 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride is Cl.N#Cc1ccc(Cl)c(C=NO)c1.
What is the InChIKey of 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride?
The InChIKey is UQYPKEFIHFGISB-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O.ClH/c9-8-2-1-6(4-10)3-7(8)5-11-12;/h1-3,5,12H;1H.
What are the key properties of 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride?
4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride has a molecular weight of 217.06 g/mol, XLogP of 2.44, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-3-(hydroxyiminomethyl)benzonitrile;hydrochloride is sourced from PubChem (CID 174516125), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).