N-methyl-N-pyridin-3-ylcarbamoyl chloride

C7H7ClN2O — CID 115194564

IUPACN-methyl-N-pyridin-3-ylcarbamoyl chloride
SMILESCN(C(=O)Cl)c1cccnc1
InChIInChI=1S/C7H7ClN2O/c1-10(7(8)11)6-3-2-4-9-5-6/h2-5H,1H3
InChIKeyGQCKTIWYYYUEQD-UHFFFAOYSA-N
MW170.60 g/mol
LogP1.88
Rot. Bonds1

About N-methyl-N-pyridin-3-ylcarbamoyl chloride

N-methyl-N-pyridin-3-ylcarbamoyl chloride (PubChem CID 115194564) has the molecular formula C7H7ClN2O and a molecular weight of 170.60 g/mol. Its IUPAC name is N-methyl-N-pyridin-3-ylcarbamoyl chloride.

Molecular Properties

Compound NameN-methyl-N-pyridin-3-ylcarbamoyl chloride
PubChem CID115194564
Molecular FormulaC7H7ClN2O
Molecular Weight170.60 g/mol
Exact Mass170.02
IUPAC NameN-methyl-N-pyridin-3-ylcarbamoyl chloride
SMILESCN(C(=O)Cl)c1cccnc1
InChIInChI=1S/C7H7ClN2O/c1-10(7(8)11)6-3-2-4-9-5-6/h2-5H,1H3
InChIKeyGQCKTIWYYYUEQD-UHFFFAOYSA-N
XLogP1.88
TPSA33.20 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500170.60
LogP ≤ 51.88
H-Bond Donors ≤ 50
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-methyl-N-pyridin-3-ylcarbamoyl chloride?
The IUPAC name of N-methyl-N-pyridin-3-ylcarbamoyl chloride (CID 115194564) is N-methyl-N-pyridin-3-ylcarbamoyl chloride.
What is the SMILES notation for N-methyl-N-pyridin-3-ylcarbamoyl chloride?
The canonical SMILES for N-methyl-N-pyridin-3-ylcarbamoyl chloride is CN(C(=O)Cl)c1cccnc1.
What is the InChIKey of N-methyl-N-pyridin-3-ylcarbamoyl chloride?
The InChIKey is GQCKTIWYYYUEQD-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7ClN2O/c1-10(7(8)11)6-3-2-4-9-5-6/h2-5H,1H3.
What are the key properties of N-methyl-N-pyridin-3-ylcarbamoyl chloride?
N-methyl-N-pyridin-3-ylcarbamoyl chloride has a molecular weight of 170.60 g/mol, XLogP of 1.88, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for N-methyl-N-pyridin-3-ylcarbamoyl chloride is sourced from PubChem (CID 115194564), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).