N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide

C10H10ClNO3 — CID 10331338

IUPACN-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CCl)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10ClNO3/c1-12(5-11)10(13)7-2-3-8-9(4-7)15-6-14-8/h2-4H,5-6H2,1H3
InChIKeyZAPRZNVKAARDMI-UHFFFAOYSA-N
MW227.65 g/mol
LogP1.68
Rot. Bonds2

About N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide

N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide (PubChem CID 10331338) has the molecular formula C10H10ClNO3 and a molecular weight of 227.65 g/mol. Its IUPAC name is N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide.

Molecular Properties

Compound NameN-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
PubChem CID10331338
Molecular FormulaC10H10ClNO3
Molecular Weight227.65 g/mol
Exact Mass227.03
IUPAC NameN-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
SMILESCN(CCl)C(=O)c1ccc2c(c1)OCO2
InChIInChI=1S/C10H10ClNO3/c1-12(5-11)10(13)7-2-3-8-9(4-7)15-6-14-8/h2-4H,5-6H2,1H3
InChIKeyZAPRZNVKAARDMI-UHFFFAOYSA-N
XLogP1.68
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.68
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(2-hydroxyethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 39245580
4-[1,3-benzodioxole-5-carbonyl(methyl)amino]butanoic acid
CID 43090104
N-(2-amino-2-hydroxyiminoethyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76929094
N-(3-amino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 54992436
methyl 3-[1,3-benzodioxole-5-carbonyl(methyl)amino]propanoate
CID 54980166
N-ethyl-N-methyl-2,3-dihydro-1,4-benzodioxine-6-carboxamide
CID 134057917
N-methyl-N-(2-piperidin-1-ylethyl)-1,3-benzodioxole-5-carboxamide
CID 110752384
N-methyl-N-(oxolan-2-ylmethyl)-1,3-benzodioxole-5-carboxamide
CID 110745419
N-(3-amino-3-hydroxyimino-2-methylpropyl)-N-methyl-1,3-benzodioxole-5-carboxamide
CID 76910914
N-[(5-bromo-2-fluorophenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 55579436
N,N-bis(2-methylpropyl)-1,3-benzodioxole-5-carboxamide
CID 4668559
N-[(3,4-dimethoxyphenyl)methyl]-N-methyl-1,3-benzodioxole-5-carboxamide
CID 18111575

Frequently Asked Questions

What is the IUPAC name of N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The IUPAC name of N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide (CID 10331338) is N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide.
What is the SMILES notation for N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The canonical SMILES for N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide is CN(CCl)C(=O)c1ccc2c(c1)OCO2.
What is the InChIKey of N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
The InChIKey is ZAPRZNVKAARDMI-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClNO3/c1-12(5-11)10(13)7-2-3-8-9(4-7)15-6-14-8/h2-4H,5-6H2,1H3.
What are the key properties of N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide?
N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide has a molecular weight of 227.65 g/mol, XLogP of 1.68, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(chloromethyl)-N-methyl-1,3-benzodioxole-5-carboxamide is sourced from PubChem (CID 10331338), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).