2-(2-nitrobenzoyl)propanedinitrile

C10H5N3O3 — CID 71441241

IUPAC2-(2-nitrobenzoyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H5N3O3/c11-5-7(6-12)10(14)8-3-1-2-4-9(8)13(15)16/h1-4,7H
InChIKeyWZJDIJYUSDIWBQ-UHFFFAOYSA-N
MW215.17 g/mol
LogP1.44
Rot. Bonds3

About 2-(2-nitrobenzoyl)propanedinitrile

2-(2-nitrobenzoyl)propanedinitrile (PubChem CID 71441241) has the molecular formula C10H5N3O3 and a molecular weight of 215.17 g/mol. Its IUPAC name is 2-(2-nitrobenzoyl)propanedinitrile.

Molecular Properties

Compound Name2-(2-nitrobenzoyl)propanedinitrile
PubChem CID71441241
Molecular FormulaC10H5N3O3
Molecular Weight215.17 g/mol
Exact Mass215.03
IUPAC Name2-(2-nitrobenzoyl)propanedinitrile
SMILESN#CC(C#N)C(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C10H5N3O3/c11-5-7(6-12)10(14)8-3-1-2-4-9(8)13(15)16/h1-4,7H
InChIKeyWZJDIJYUSDIWBQ-UHFFFAOYSA-N
XLogP1.44
TPSA107.79 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500215.17
LogP ≤ 51.44
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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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Related Compounds

N-(1-cyanoethyl)-2-nitrobenzamide
CID 55139517
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
cyano 2-nitrobenzoate
CID 154624336
benzene;2-nitrobenzoic acid
CID 19891435
acetonitrile;(2-nitrophenyl)-phenylmethanone
CID 161021421
3-bromo-4-(2-nitrophenyl)-4-oxobutanoic acid
CID 131861330
N-(cyanomethyl)-2-nitrobenzamide
CID 2227427
sodium;hydride;2-nitrobenzoic acid
CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
diethyl 2-(2-nitrobenzoyl)propanedioate
CID 5002686
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607

Frequently Asked Questions

What is the IUPAC name of 2-(2-nitrobenzoyl)propanedinitrile?
The IUPAC name of 2-(2-nitrobenzoyl)propanedinitrile (CID 71441241) is 2-(2-nitrobenzoyl)propanedinitrile.
What is the SMILES notation for 2-(2-nitrobenzoyl)propanedinitrile?
The canonical SMILES for 2-(2-nitrobenzoyl)propanedinitrile is N#CC(C#N)C(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-nitrobenzoyl)propanedinitrile?
The InChIKey is WZJDIJYUSDIWBQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5N3O3/c11-5-7(6-12)10(14)8-3-1-2-4-9(8)13(15)16/h1-4,7H.
What are the key properties of 2-(2-nitrobenzoyl)propanedinitrile?
2-(2-nitrobenzoyl)propanedinitrile has a molecular weight of 215.17 g/mol, XLogP of 1.44, 3 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-nitrobenzoyl)propanedinitrile is sourced from PubChem (CID 71441241), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).