(2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile

C7H9N3O2 — CID 14570565

IUPAC(2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile
SMILESCN1CCC/C1=C(\C#N)[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c1-9-4-2-3-6(9)7(5-8)10(11)12/h2-4H2,1H3/b7-6-
InChIKeyGFNIRXAETDKPEC-SREVYHEPSA-N
MW167.17 g/mol
LogP0.72
Rot. Bonds1

About (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile

(2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile (PubChem CID 14570565) has the molecular formula C7H9N3O2 and a molecular weight of 167.17 g/mol. Its IUPAC name is (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile.

Molecular Properties

Compound Name(2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile
PubChem CID14570565
Molecular FormulaC7H9N3O2
Molecular Weight167.17 g/mol
Exact Mass167.07
IUPAC Name(2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile
SMILESCN1CCC/C1=C(\C#N)[N+](=O)[O-]
InChIInChI=1S/C7H9N3O2/c1-9-4-2-3-6(9)7(5-8)10(11)12/h2-4H2,1H3/b7-6-
InChIKeyGFNIRXAETDKPEC-SREVYHEPSA-N
XLogP0.72
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500167.17
LogP ≤ 50.72
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', '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 (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile?
The IUPAC name of (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile (CID 14570565) is (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile.
What is the SMILES notation for (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile?
The canonical SMILES for (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile is CN1CCC/C1=C(\C#N)[N+](=O)[O-].
What is the InChIKey of (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile?
The InChIKey is GFNIRXAETDKPEC-SREVYHEPSA-N. The full InChI is InChI=1S/C7H9N3O2/c1-9-4-2-3-6(9)7(5-8)10(11)12/h2-4H2,1H3/b7-6-.
What are the key properties of (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile?
(2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile has a molecular weight of 167.17 g/mol, XLogP of 0.72, 1 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2Z)-2-(1-methylpyrrolidin-2-ylidene)-2-nitroacetonitrile is sourced from PubChem (CID 14570565), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).