3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile

C13H14ClN3O — CID 102668228

IUPAC3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(=NO)CC2)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c14-13-7-10(8-15)1-2-11(13)9-17-5-3-12(16-18)4-6-17/h1-2,7,18H,3-6,9H2
InChIKeyIHZVRTPMIHRSKE-UHFFFAOYSA-N
MW263.73 g/mol
LogP2.64
Rot. Bonds2

About 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile

3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile (PubChem CID 102668228) has the molecular formula C13H14ClN3O and a molecular weight of 263.73 g/mol. Its IUPAC name is 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile.

Molecular Properties

Compound Name3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
PubChem CID102668228
Molecular FormulaC13H14ClN3O
Molecular Weight263.73 g/mol
Exact Mass263.08
IUPAC Name3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile
SMILESN#Cc1ccc(CN2CCC(=NO)CC2)c(Cl)c1
InChIInChI=1S/C13H14ClN3O/c14-13-7-10(8-15)1-2-11(13)9-17-5-3-12(16-18)4-6-17/h1-2,7,18H,3-6,9H2
InChIKeyIHZVRTPMIHRSKE-UHFFFAOYSA-N
XLogP2.64
TPSA59.62 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.73
LogP ≤ 52.64
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-chloro-4-(1,2,4,5-tetrahydro-3-benzazepin-3-ylmethyl)benzonitrile
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3-chloro-4-(thiomorpholin-4-ylmethyl)benzonitrile
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3-chloro-4-[(3,4-dihydroxypyrrolidin-1-yl)methyl]benzonitrile
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3-chloro-4-[(4-phenylpiperazin-1-yl)methyl]benzonitrile
CID 571813
2-[4-[(2-chloro-4-cyanophenyl)methyl]-1,4-diazepan-1-yl]acetic acid
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3-chloro-4-[[4-methyl-4-(methylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669335
3-chloro-4-[(3,3-dimethylpyrrolidin-1-yl)methyl]benzonitrile
CID 102665555
3-chloro-4-[[(3R)-3-methylpiperazin-1-yl]methyl]benzonitrile
CID 102669366
3-chloro-4-[(3-oxopiperazin-1-yl)methyl]benzonitrile
CID 102665268
3-chloro-4-[[4-(cyclopropylmethylamino)piperidin-1-yl]methyl]benzonitrile
CID 102669337
methyl 1-[(2-chloro-4-cyanophenyl)methyl]pyrrolidine-3-carboxylate
CID 102669654
3-chloro-4-[(2-oxoazocan-1-yl)methyl]benzonitrile
CID 102665626

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
The IUPAC name of 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile (CID 102668228) is 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile.
What is the SMILES notation for 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
The canonical SMILES for 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile is N#Cc1ccc(CN2CCC(=NO)CC2)c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
The InChIKey is IHZVRTPMIHRSKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14ClN3O/c14-13-7-10(8-15)1-2-11(13)9-17-5-3-12(16-18)4-6-17/h1-2,7,18H,3-6,9H2.
What are the key properties of 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile?
3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile has a molecular weight of 263.73 g/mol, XLogP of 2.64, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(4-hydroxyiminopiperidin-1-yl)methyl]benzonitrile is sourced from PubChem (CID 102668228), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).