1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide

C14H15ClN4O2 — CID 136732416

IUPAC1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide
SMILESN#Cc1c(Cl)cccc1N1CCC(C(=O)N/C=N\O)CC1
InChIInChI=1S/C14H15ClN4O2/c15-12-2-1-3-13(11(12)8-16)19-6-4-10(5-7-19)14(20)17-9-18-21/h1-3,9-10,21H,4-7H2,(H,17,18,20)
InChIKeyXOPWKMSTSWKVDR-UHFFFAOYSA-N
MW306.75 g/mol
LogP1.96
Rot. Bonds3

About 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide

1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide (PubChem CID 136732416) has the molecular formula C14H15ClN4O2 and a molecular weight of 306.75 g/mol. Its IUPAC name is 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide
PubChem CID136732416
Molecular FormulaC14H15ClN4O2
Molecular Weight306.75 g/mol
Exact Mass306.09
IUPAC Name1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide
SMILESN#Cc1c(Cl)cccc1N1CCC(C(=O)N/C=N\O)CC1
InChIInChI=1S/C14H15ClN4O2/c15-12-2-1-3-13(11(12)8-16)19-6-4-10(5-7-19)14(20)17-9-18-21/h1-3,9-10,21H,4-7H2,(H,17,18,20)
InChIKeyXOPWKMSTSWKVDR-UHFFFAOYSA-N
XLogP1.96
TPSA88.72 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.75
LogP ≤ 51.96
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'imine_2', '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

[1-(3-chloro-2-cyanophenyl)piperidin-4-yl] 2,2,2-trifluoroacetate
CID 66881114
2-chloro-6-[4-(methylaminomethyl)piperidin-1-yl]benzonitrile
CID 63249694
2-(4-acetyl-1,4-diazepan-1-yl)-6-chlorobenzonitrile
CID 55023991
2-chloro-6-(4-phenylpiperazin-1-yl)benzonitrile
CID 60673959
2-[3-(aminomethyl)pyrrolidin-1-yl]-6-chlorobenzonitrile
CID 62497841
2-chloro-6-[3-(methylamino)piperidin-1-yl]benzonitrile
CID 62547970
2-[1-(3-chloro-2-cyanophenyl)piperidin-3-yl]-2-methylpropanoic acid
CID 83199117
2-chloro-6-[3-(hydroxymethyl)piperidin-1-yl]benzonitrile
CID 60677826
2-chloro-6-(1,4-thiazepan-4-yl)benzonitrile
CID 62496053
2-(4a-hydroxy-1,3,4,5,6,7,8,8a-octahydroisoquinolin-2-yl)-6-chlorobenzonitrile
CID 81103035
2-(4-amino-3-ethylpiperidin-1-yl)-6-chlorobenzonitrile
CID 81459606
2-chloro-6-(7,7-dimethyl-1,4-thiazepan-4-yl)benzonitrile
CID 107454982

Frequently Asked Questions

What is the IUPAC name of 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide?
The IUPAC name of 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide (CID 136732416) is 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide is N#Cc1c(Cl)cccc1N1CCC(C(=O)N/C=N\O)CC1.
What is the InChIKey of 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide?
The InChIKey is XOPWKMSTSWKVDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H15ClN4O2/c15-12-2-1-3-13(11(12)8-16)19-6-4-10(5-7-19)14(20)17-9-18-21/h1-3,9-10,21H,4-7H2,(H,17,18,20).
What are the key properties of 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide?
1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide has a molecular weight of 306.75 g/mol, XLogP of 1.96, 3 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-chloro-2-cyanophenyl)-N-[(Z)-hydroxyiminomethyl]piperidine-4-carboxamide is sourced from PubChem (CID 136732416), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).