2,2-dimethyl-3-nitrobutanenitrile

C6H10N2O2 — CID 14112823

IUPAC2,2-dimethyl-3-nitrobutanenitrile
SMILESCC([N+](=O)[O-])C(C)(C)C#N
InChIInChI=1S/C6H10N2O2/c1-5(8(9)10)6(2,3)4-7/h5H,1-3H3
InChIKeyKXSKRMLUISMSEX-UHFFFAOYSA-N
MW142.16 g/mol
LogP1.20
Rot. Bonds2

About 2,2-dimethyl-3-nitrobutanenitrile

2,2-dimethyl-3-nitrobutanenitrile (PubChem CID 14112823) has the molecular formula C6H10N2O2 and a molecular weight of 142.16 g/mol. Its IUPAC name is 2,2-dimethyl-3-nitrobutanenitrile.

Molecular Properties

Compound Name2,2-dimethyl-3-nitrobutanenitrile
PubChem CID14112823
Molecular FormulaC6H10N2O2
Molecular Weight142.16 g/mol
Exact Mass142.07
IUPAC Name2,2-dimethyl-3-nitrobutanenitrile
SMILESCC([N+](=O)[O-])C(C)(C)C#N
InChIInChI=1S/C6H10N2O2/c1-5(8(9)10)6(2,3)4-7/h5H,1-3H3
InChIKeyKXSKRMLUISMSEX-UHFFFAOYSA-N
XLogP1.20
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500142.16
LogP ≤ 51.20
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 2,2-dimethyl-3-nitrobutanenitrile?
The IUPAC name of 2,2-dimethyl-3-nitrobutanenitrile (CID 14112823) is 2,2-dimethyl-3-nitrobutanenitrile.
What is the SMILES notation for 2,2-dimethyl-3-nitrobutanenitrile?
The canonical SMILES for 2,2-dimethyl-3-nitrobutanenitrile is CC([N+](=O)[O-])C(C)(C)C#N.
What is the InChIKey of 2,2-dimethyl-3-nitrobutanenitrile?
The InChIKey is KXSKRMLUISMSEX-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O2/c1-5(8(9)10)6(2,3)4-7/h5H,1-3H3.
What are the key properties of 2,2-dimethyl-3-nitrobutanenitrile?
2,2-dimethyl-3-nitrobutanenitrile has a molecular weight of 142.16 g/mol, XLogP of 1.20, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,2-dimethyl-3-nitrobutanenitrile is sourced from PubChem (CID 14112823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).