4-(2-nitropropan-2-yl)benzonitrile

C10H10N2O2 — CID 10103986

IUPAC4-(2-nitropropan-2-yl)benzonitrile
SMILESCC(C)(c1ccc(C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O2/c1-10(2,12(13)14)9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyDTSZUYRDVOUFQM-UHFFFAOYSA-N
MW190.20 g/mol
LogP2.07
Rot. Bonds2

About 4-(2-nitropropan-2-yl)benzonitrile

4-(2-nitropropan-2-yl)benzonitrile (PubChem CID 10103986) has the molecular formula C10H10N2O2 and a molecular weight of 190.20 g/mol. Its IUPAC name is 4-(2-nitropropan-2-yl)benzonitrile.

Molecular Properties

Compound Name4-(2-nitropropan-2-yl)benzonitrile
PubChem CID10103986
Molecular FormulaC10H10N2O2
Molecular Weight190.20 g/mol
Exact Mass190.07
IUPAC Name4-(2-nitropropan-2-yl)benzonitrile
SMILESCC(C)(c1ccc(C#N)cc1)[N+](=O)[O-]
InChIInChI=1S/C10H10N2O2/c1-10(2,12(13)14)9-5-3-8(7-11)4-6-9/h3-6H,1-2H3
InChIKeyDTSZUYRDVOUFQM-UHFFFAOYSA-N
XLogP2.07
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500190.20
LogP ≤ 52.07
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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Frequently Asked Questions

What is the IUPAC name of 4-(2-nitropropan-2-yl)benzonitrile?
The IUPAC name of 4-(2-nitropropan-2-yl)benzonitrile (CID 10103986) is 4-(2-nitropropan-2-yl)benzonitrile.
What is the SMILES notation for 4-(2-nitropropan-2-yl)benzonitrile?
The canonical SMILES for 4-(2-nitropropan-2-yl)benzonitrile is CC(C)(c1ccc(C#N)cc1)[N+](=O)[O-].
What is the InChIKey of 4-(2-nitropropan-2-yl)benzonitrile?
The InChIKey is DTSZUYRDVOUFQM-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O2/c1-10(2,12(13)14)9-5-3-8(7-11)4-6-9/h3-6H,1-2H3.
What are the key properties of 4-(2-nitropropan-2-yl)benzonitrile?
4-(2-nitropropan-2-yl)benzonitrile has a molecular weight of 190.20 g/mol, XLogP of 2.07, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-nitropropan-2-yl)benzonitrile is sourced from PubChem (CID 10103986), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).