(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide

C13H13Cl2NO3 — CID 39952466

IUPAC(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2NO3/c1-16(12(17)9-5-13(9,14)15)6-8-2-3-10-11(4-8)19-7-18-10/h2-4,9H,5-7H2,1H3/t9-/m0/s1
InChIKeySCSMYGLPYNYRNO-VIFPVBQESA-N
MW302.16 g/mol
LogP2.57
Rot. Bonds3

About (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide

(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide (PubChem CID 39952466) has the molecular formula C13H13Cl2NO3 and a molecular weight of 302.16 g/mol. Its IUPAC name is (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide
PubChem CID39952466
Molecular FormulaC13H13Cl2NO3
Molecular Weight302.16 g/mol
Exact Mass301.03
IUPAC Name(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide
SMILESCN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1CC1(Cl)Cl
InChIInChI=1S/C13H13Cl2NO3/c1-16(12(17)9-5-13(9,14)15)6-8-2-3-10-11(4-8)19-7-18-10/h2-4,9H,5-7H2,1H3/t9-/m0/s1
InChIKeySCSMYGLPYNYRNO-VIFPVBQESA-N
XLogP2.57
TPSA38.77 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.16
LogP ≤ 52.57
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclopropanecarboxamide
CID 60655395
N-(1,3-benzodioxol-5-ylmethyl)-N,4-dimethylpyrrolidine-3-carboxamide
CID 63714960
N-(1,3-benzodioxol-5-ylmethyl)-2,2,2-trifluoro-N-methylacetamide
CID 62492139
1-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylpiperidine-4-carboxamide
CID 32544635
N-(1,3-benzodioxol-5-ylmethyl)-N-methylcyclohex-3-ene-1-carboxamide
CID 78801154
N-(1,3-benzodioxol-5-ylmethyl)-2-cyclohexyl-N-methylacetamide
CID 78800834
N-(1,3-benzodioxol-5-ylmethyl)-N,2-dimethylpyrrolidine-3-carboxamide
CID 79388521
N-(1,3-benzodioxol-5-ylmethyl)-3,5-dichloro-N-methylbenzamide
CID 27863693
N-(1,3-benzodioxol-5-ylmethyl)-5-chloro-N-methylfuran-2-carboxamide
CID 32754750
N-(1,3-benzodioxol-5-ylmethyl)-N-methyl-1-(pyrrolidine-1-carbonyl)piperidine-4-carboxamide
CID 55712469
N-(1,3-benzodioxol-5-ylmethyl)-2-methoxy-N-methylacetamide
CID 60656747
5-acetyl-N-(1,3-benzodioxol-5-ylmethyl)-N-methylthiophene-2-carboxamide
CID 18116239

Frequently Asked Questions

What is the IUPAC name of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide?
The IUPAC name of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide (CID 39952466) is (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide.
What is the SMILES notation for (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide?
The canonical SMILES for (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide is CN(Cc1ccc2c(c1)OCO2)C(=O)[C@@H]1CC1(Cl)Cl.
What is the InChIKey of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide?
The InChIKey is SCSMYGLPYNYRNO-VIFPVBQESA-N. The full InChI is InChI=1S/C13H13Cl2NO3/c1-16(12(17)9-5-13(9,14)15)6-8-2-3-10-11(4-8)19-7-18-10/h2-4,9H,5-7H2,1H3/t9-/m0/s1.
What are the key properties of (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide?
(1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide has a molecular weight of 302.16 g/mol, XLogP of 2.57, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for (1S)-N-(1,3-benzodioxol-5-ylmethyl)-2,2-dichloro-N-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 39952466), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).