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

C12H11Cl2NO3 — CID 2970886

IUPACN-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl
InChIInChI=1S/C12H11Cl2NO3/c1-11(5-12(11,13)14)10(16)15-7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeySOWXGSMJCJIUJC-UHFFFAOYSA-N
MW288.13 g/mol
LogP2.94
Rot. Bonds2

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

N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide (PubChem CID 2970886) has the molecular formula C12H11Cl2NO3 and a molecular weight of 288.13 g/mol. Its IUPAC name is N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound NameN-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
PubChem CID2970886
Molecular FormulaC12H11Cl2NO3
Molecular Weight288.13 g/mol
Exact Mass287.01
IUPAC NameN-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide
SMILESCC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl
InChIInChI=1S/C12H11Cl2NO3/c1-11(5-12(11,13)14)10(16)15-7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3,(H,15,16)
InChIKeySOWXGSMJCJIUJC-UHFFFAOYSA-N
XLogP2.94
TPSA47.56 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500288.13
LogP ≤ 52.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The IUPAC name of N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide (CID 2970886) is N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide is CC1(C(=O)Nc2ccc3c(c2)OCO3)CC1(Cl)Cl.
What is the InChIKey of N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
The InChIKey is SOWXGSMJCJIUJC-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11Cl2NO3/c1-11(5-12(11,13)14)10(16)15-7-2-3-8-9(4-7)18-6-17-8/h2-4H,5-6H2,1H3,(H,15,16).
What are the key properties of N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide?
N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide has a molecular weight of 288.13 g/mol, XLogP of 2.94, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1,3-benzodioxol-5-yl)-2,2-dichloro-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 2970886), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).