2-(2-nitro-1-phenylethyl)propanedinitrile

C11H9N3O2 — CID 11183504

IUPAC2-(2-nitro-1-phenylethyl)propanedinitrile
SMILESN#CC(C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H9N3O2/c12-6-10(7-13)11(8-14(15)16)9-4-2-1-3-5-9/h1-5,10-11H,8H2
InChIKeyMPDROWPOQRRWLH-UHFFFAOYSA-N
MW215.21 g/mol
LogP1.71
Rot. Bonds4

About 2-(2-nitro-1-phenylethyl)propanedinitrile

2-(2-nitro-1-phenylethyl)propanedinitrile (PubChem CID 11183504) has the molecular formula C11H9N3O2 and a molecular weight of 215.21 g/mol. Its IUPAC name is 2-(2-nitro-1-phenylethyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-nitro-1-phenylethyl)propanedinitrile
PubChem CID11183504
Molecular FormulaC11H9N3O2
Molecular Weight215.21 g/mol
Exact Mass215.07
IUPAC Name2-(2-nitro-1-phenylethyl)propanedinitrile
SMILESN#CC(C#N)C(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C11H9N3O2/c12-6-10(7-13)11(8-14(15)16)9-4-2-1-3-5-9/h1-5,10-11H,8H2
InChIKeyMPDROWPOQRRWLH-UHFFFAOYSA-N
XLogP1.71
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.21
LogP ≤ 51.71
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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 2-(2-nitro-1-phenylethyl)propanedinitrile?
The IUPAC name of 2-(2-nitro-1-phenylethyl)propanedinitrile (CID 11183504) is 2-(2-nitro-1-phenylethyl)propanedinitrile.
What is the SMILES notation for 2-(2-nitro-1-phenylethyl)propanedinitrile?
The canonical SMILES for 2-(2-nitro-1-phenylethyl)propanedinitrile is N#CC(C#N)C(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 2-(2-nitro-1-phenylethyl)propanedinitrile?
The InChIKey is MPDROWPOQRRWLH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9N3O2/c12-6-10(7-13)11(8-14(15)16)9-4-2-1-3-5-9/h1-5,10-11H,8H2.
What are the key properties of 2-(2-nitro-1-phenylethyl)propanedinitrile?
2-(2-nitro-1-phenylethyl)propanedinitrile has a molecular weight of 215.21 g/mol, XLogP of 1.71, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitro-1-phenylethyl)propanedinitrile is sourced from PubChem (CID 11183504), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).