(4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene

C16H26N2O3 — CID 162688013

IUPAC(4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene
SMILESCC[C@H](C)C(C)(N=O)C(C)=O.Cc1ccccc1.NC=O
InChIInChI=1S/C8H15NO2.C7H8.CH3NO/c1-5-6(2)8(4,9-11)7(3)10;1-7-5-3-2-4-6-7;2-1-3/h6H,5H2,1-4H3;2-6H,1H3;1H,(H2,2,3)/t6-,8?;;/m0../s1
InChIKeyXGBKCJRBWNEMMP-LSXYXRMLSA-N
MW294.39 g/mol
LogP3.24
Rot. Bonds4

About (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene

(4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene (PubChem CID 162688013) has the molecular formula C16H26N2O3 and a molecular weight of 294.39 g/mol. Its IUPAC name is (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene.

Molecular Properties

Compound Name(4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene
PubChem CID162688013
Molecular FormulaC16H26N2O3
Molecular Weight294.39 g/mol
Exact Mass294.19
IUPAC Name(4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene
SMILESCC[C@H](C)C(C)(N=O)C(C)=O.Cc1ccccc1.NC=O
InChIInChI=1S/C8H15NO2.C7H8.CH3NO/c1-5-6(2)8(4,9-11)7(3)10;1-7-5-3-2-4-6-7;2-1-3/h6H,5H2,1-4H3;2-6H,1H3;1H,(H2,2,3)/t6-,8?;;/m0../s1
InChIKeyXGBKCJRBWNEMMP-LSXYXRMLSA-N
XLogP3.24
TPSA89.59 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500294.39
LogP ≤ 53.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene?
The IUPAC name of (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene (CID 162688013) is (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene.
What is the SMILES notation for (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene?
The canonical SMILES for (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene is CC[C@H](C)C(C)(N=O)C(C)=O.Cc1ccccc1.NC=O.
What is the InChIKey of (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene?
The InChIKey is XGBKCJRBWNEMMP-LSXYXRMLSA-N. The full InChI is InChI=1S/C8H15NO2.C7H8.CH3NO/c1-5-6(2)8(4,9-11)7(3)10;1-7-5-3-2-4-6-7;2-1-3/h6H,5H2,1-4H3;2-6H,1H3;1H,(H2,2,3)/t6-,8?;;/m0../s1.
What are the key properties of (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene?
(4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene has a molecular weight of 294.39 g/mol, XLogP of 3.24, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (4S)-3,4-dimethyl-3-nitrosohexan-2-one;formamide;toluene is sourced from PubChem (CID 162688013), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).