N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine

C11H21N5O4 — CID 157160681

IUPACN-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine
SMILESCN(C=O)CCC#N.C[N+](=O)[O-].O=NN1CCCCC1
InChIInChI=1S/C5H10N2O.C5H8N2O.CH3NO2/c8-6-7-4-2-1-3-5-7;1-7(5-8)4-2-3-6;1-2(3)4/h1-5H2;5H,2,4H2,1H3;1H3
InChIKeyAMIJKKDDMJUKNM-UHFFFAOYSA-N
MW287.32 g/mol
LogP1.03
Rot. Bonds4

About N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine

N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine (PubChem CID 157160681) has the molecular formula C11H21N5O4 and a molecular weight of 287.32 g/mol. Its IUPAC name is N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine.

Molecular Properties

Compound NameN-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine
PubChem CID157160681
Molecular FormulaC11H21N5O4
Molecular Weight287.32 g/mol
Exact Mass287.16
IUPAC NameN-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine
SMILESCN(C=O)CCC#N.C[N+](=O)[O-].O=NN1CCCCC1
InChIInChI=1S/C5H10N2O.C5H8N2O.CH3NO2/c8-6-7-4-2-1-3-5-7;1-7(5-8)4-2-3-6;1-2(3)4/h1-5H2;5H,2,4H2,1H3;1H3
InChIKeyAMIJKKDDMJUKNM-UHFFFAOYSA-N
XLogP1.03
TPSA119.91 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.32
LogP ≤ 51.03
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'N-nitroso', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine?
The IUPAC name of N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine (CID 157160681) is N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine.
What is the SMILES notation for N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine?
The canonical SMILES for N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine is CN(C=O)CCC#N.C[N+](=O)[O-].O=NN1CCCCC1.
What is the InChIKey of N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine?
The InChIKey is AMIJKKDDMJUKNM-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H10N2O.C5H8N2O.CH3NO2/c8-6-7-4-2-1-3-5-7;1-7(5-8)4-2-3-6;1-2(3)4/h1-5H2;5H,2,4H2,1H3;1H3.
What are the key properties of N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine?
N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine has a molecular weight of 287.32 g/mol, XLogP of 1.03, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-(2-cyanoethyl)-N-methylformamide;nitromethane;1-nitrosopiperidine is sourced from PubChem (CID 157160681), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).