2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide

C9H12Cl2N2O — CID 56804757

IUPAC2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide
SMILESCC(C#N)CNC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C9H12Cl2N2O/c1-6(3-12)4-13-7(14)8(2)5-9(8,10)11/h6H,4-5H2,1-2H3,(H,13,14)
InChIKeyMDKIBCLMQNLIOU-UHFFFAOYSA-N
MW235.11 g/mol
LogP1.85
Rot. Bonds3

About 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide

2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide (PubChem CID 56804757) has the molecular formula C9H12Cl2N2O and a molecular weight of 235.11 g/mol. Its IUPAC name is 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide.

Molecular Properties

Compound Name2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide
PubChem CID56804757
Molecular FormulaC9H12Cl2N2O
Molecular Weight235.11 g/mol
Exact Mass234.03
IUPAC Name2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide
SMILESCC(C#N)CNC(=O)C1(C)CC1(Cl)Cl
InChIInChI=1S/C9H12Cl2N2O/c1-6(3-12)4-13-7(14)8(2)5-9(8,10)11/h6H,4-5H2,1-2H3,(H,13,14)
InChIKeyMDKIBCLMQNLIOU-UHFFFAOYSA-N
XLogP1.85
TPSA52.89 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.11
LogP ≤ 51.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

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 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide?
The IUPAC name of 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide (CID 56804757) is 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide.
What is the SMILES notation for 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide?
The canonical SMILES for 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide is CC(C#N)CNC(=O)C1(C)CC1(Cl)Cl.
What is the InChIKey of 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide?
The InChIKey is MDKIBCLMQNLIOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H12Cl2N2O/c1-6(3-12)4-13-7(14)8(2)5-9(8,10)11/h6H,4-5H2,1-2H3,(H,13,14).
What are the key properties of 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide?
2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide has a molecular weight of 235.11 g/mol, XLogP of 1.85, 3 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dichloro-N-(2-cyanopropyl)-1-methylcyclopropane-1-carboxamide is sourced from PubChem (CID 56804757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).