N-(1-methylpiperidin-4-yl)carbamoyl chloride

C7H13ClN2O — CID 115194444

IUPACN-(1-methylpiperidin-4-yl)carbamoyl chloride
SMILESCN1CCC(NC(=O)Cl)CC1
InChIInChI=1S/C7H13ClN2O/c1-10-4-2-6(3-5-10)9-7(8)11/h6H,2-5H2,1H3,(H,9,11)
InChIKeyDIOMTROHAVLYAB-UHFFFAOYSA-N
MW176.65 g/mol
LogP1.03
Rot. Bonds1

About N-(1-methylpiperidin-4-yl)carbamoyl chloride

N-(1-methylpiperidin-4-yl)carbamoyl chloride (PubChem CID 115194444) has the molecular formula C7H13ClN2O and a molecular weight of 176.65 g/mol. Its IUPAC name is N-(1-methylpiperidin-4-yl)carbamoyl chloride.

Molecular Properties

Compound NameN-(1-methylpiperidin-4-yl)carbamoyl chloride
PubChem CID115194444
Molecular FormulaC7H13ClN2O
Molecular Weight176.65 g/mol
Exact Mass176.07
IUPAC NameN-(1-methylpiperidin-4-yl)carbamoyl chloride
SMILESCN1CCC(NC(=O)Cl)CC1
InChIInChI=1S/C7H13ClN2O/c1-10-4-2-6(3-5-10)9-7(8)11/h6H,2-5H2,1H3,(H,9,11)
InChIKeyDIOMTROHAVLYAB-UHFFFAOYSA-N
XLogP1.03
TPSA32.34 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.65
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1-methylpiperidin-4-yl)carbamoyl chloride?
The IUPAC name of N-(1-methylpiperidin-4-yl)carbamoyl chloride (CID 115194444) is N-(1-methylpiperidin-4-yl)carbamoyl chloride.
What is the SMILES notation for N-(1-methylpiperidin-4-yl)carbamoyl chloride?
The canonical SMILES for N-(1-methylpiperidin-4-yl)carbamoyl chloride is CN1CCC(NC(=O)Cl)CC1.
What is the InChIKey of N-(1-methylpiperidin-4-yl)carbamoyl chloride?
The InChIKey is DIOMTROHAVLYAB-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13ClN2O/c1-10-4-2-6(3-5-10)9-7(8)11/h6H,2-5H2,1H3,(H,9,11).
What are the key properties of N-(1-methylpiperidin-4-yl)carbamoyl chloride?
N-(1-methylpiperidin-4-yl)carbamoyl chloride has a molecular weight of 176.65 g/mol, XLogP of 1.03, 1 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-methylpiperidin-4-yl)carbamoyl chloride is sourced from PubChem (CID 115194444), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).