2-nitro-2,3,3-triphenylpropanenitrile

C21H16N2O2 — CID 134985139

IUPAC2-nitro-2,3,3-triphenylpropanenitrile
SMILESN#CC(c1ccccc1)(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H16N2O2/c22-16-21(23(24)25,19-14-8-3-9-15-19)20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H
InChIKeyQJHFKJVULXVWDN-UHFFFAOYSA-N
MW328.37 g/mol
LogP4.51
Rot. Bonds5

About 2-nitro-2,3,3-triphenylpropanenitrile

2-nitro-2,3,3-triphenylpropanenitrile (PubChem CID 134985139) has the molecular formula C21H16N2O2 and a molecular weight of 328.37 g/mol. Its IUPAC name is 2-nitro-2,3,3-triphenylpropanenitrile.

Molecular Properties

Compound Name2-nitro-2,3,3-triphenylpropanenitrile
PubChem CID134985139
Molecular FormulaC21H16N2O2
Molecular Weight328.37 g/mol
Exact Mass328.12
IUPAC Name2-nitro-2,3,3-triphenylpropanenitrile
SMILESN#CC(c1ccccc1)(C(c1ccccc1)c1ccccc1)[N+](=O)[O-]
InChIInChI=1S/C21H16N2O2/c22-16-21(23(24)25,19-14-8-3-9-15-19)20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H
InChIKeyQJHFKJVULXVWDN-UHFFFAOYSA-N
XLogP4.51
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500328.37
LogP ≤ 54.51
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

(1-nitro-2,2,2-triphenylethyl)benzene
CID 134984287
(2S,3S)-2-acetyl-4-nitro-2,3-diphenylbutanenitrile
CID 102486232
(1-isocyanato-1,2,2-triphenylethyl)benzene
CID 140972079
(1-bromo-1,2,2-triphenylethyl)benzene
CID 122414724
(1,2,2-tribromo-2-nitroethyl)benzene
CID 15311500
3-nitro-2-phenyl-2-trimethylsilyloxybutanenitrile
CID 11208204
(2S,3R)-2,3-diphenylbutanedinitrile
CID 714999
2-phenyl-2-(trifluoromethylsulfinyl)acetonitrile
CID 54431885
2-(6-amino-5-nitro-2-pyridinyl)-2-phenylpropanenitrile
CID 100924076
2-(benzhydrylamino)-2-phenylpropanenitrile
CID 101454893
1-nitro-4-(1,1,2,2-tetrabromo-2-phenylethyl)benzene
CID 4025193
1,1,2-trinitroethylbenzene
CID 18981522

Frequently Asked Questions

What is the IUPAC name of 2-nitro-2,3,3-triphenylpropanenitrile?
The IUPAC name of 2-nitro-2,3,3-triphenylpropanenitrile (CID 134985139) is 2-nitro-2,3,3-triphenylpropanenitrile.
What is the SMILES notation for 2-nitro-2,3,3-triphenylpropanenitrile?
The canonical SMILES for 2-nitro-2,3,3-triphenylpropanenitrile is N#CC(c1ccccc1)(C(c1ccccc1)c1ccccc1)[N+](=O)[O-].
What is the InChIKey of 2-nitro-2,3,3-triphenylpropanenitrile?
The InChIKey is QJHFKJVULXVWDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H16N2O2/c22-16-21(23(24)25,19-14-8-3-9-15-19)20(17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-15,20H.
What are the key properties of 2-nitro-2,3,3-triphenylpropanenitrile?
2-nitro-2,3,3-triphenylpropanenitrile has a molecular weight of 328.37 g/mol, XLogP of 4.51, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-2,3,3-triphenylpropanenitrile is sourced from PubChem (CID 134985139), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).