3,4-dimethyl-3-(nitromethyl)hexanenitrile

C9H16N2O2 — CID 18983390

IUPAC3,4-dimethyl-3-(nitromethyl)hexanenitrile
SMILESCCC(C)C(C)(CC#N)C[N+](=O)[O-]
InChIInChI=1S/C9H16N2O2/c1-4-8(2)9(3,5-6-10)7-11(12)13/h8H,4-5,7H2,1-3H3
InChIKeyOJMQDPVBAUDYJL-UHFFFAOYSA-N
MW184.24 g/mol
LogP2.23
Rot. Bonds5

About 3,4-dimethyl-3-(nitromethyl)hexanenitrile

3,4-dimethyl-3-(nitromethyl)hexanenitrile (PubChem CID 18983390) has the molecular formula C9H16N2O2 and a molecular weight of 184.24 g/mol. Its IUPAC name is 3,4-dimethyl-3-(nitromethyl)hexanenitrile.

Molecular Properties

Compound Name3,4-dimethyl-3-(nitromethyl)hexanenitrile
PubChem CID18983390
Molecular FormulaC9H16N2O2
Molecular Weight184.24 g/mol
Exact Mass184.12
IUPAC Name3,4-dimethyl-3-(nitromethyl)hexanenitrile
SMILESCCC(C)C(C)(CC#N)C[N+](=O)[O-]
InChIInChI=1S/C9H16N2O2/c1-4-8(2)9(3,5-6-10)7-11(12)13/h8H,4-5,7H2,1-3H3
InChIKeyOJMQDPVBAUDYJL-UHFFFAOYSA-N
XLogP2.23
TPSA66.93 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.24
LogP ≤ 52.23
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 3,4-dimethyl-3-(nitromethyl)hexanenitrile?
The IUPAC name of 3,4-dimethyl-3-(nitromethyl)hexanenitrile (CID 18983390) is 3,4-dimethyl-3-(nitromethyl)hexanenitrile.
What is the SMILES notation for 3,4-dimethyl-3-(nitromethyl)hexanenitrile?
The canonical SMILES for 3,4-dimethyl-3-(nitromethyl)hexanenitrile is CCC(C)C(C)(CC#N)C[N+](=O)[O-].
What is the InChIKey of 3,4-dimethyl-3-(nitromethyl)hexanenitrile?
The InChIKey is OJMQDPVBAUDYJL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H16N2O2/c1-4-8(2)9(3,5-6-10)7-11(12)13/h8H,4-5,7H2,1-3H3.
What are the key properties of 3,4-dimethyl-3-(nitromethyl)hexanenitrile?
3,4-dimethyl-3-(nitromethyl)hexanenitrile has a molecular weight of 184.24 g/mol, XLogP of 2.23, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dimethyl-3-(nitromethyl)hexanenitrile is sourced from PubChem (CID 18983390), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).