N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide

C6H11N2O3- — CID 11499391

IUPACN-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide
SMILESCCC(C)(C(C)=O)N([O-])N=O
InChIInChI=1S/C6H11N2O3/c1-4-6(3,5(2)9)8(11)7-10/h4H2,1-3H3/q-1
InChIKeyZIXRFRWDFNCFAQ-UHFFFAOYSA-N
MW159.16 g/mol
LogP1.23
Rot. Bonds4

About N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide

N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide (PubChem CID 11499391) has the molecular formula C6H11N2O3- and a molecular weight of 159.16 g/mol. Its IUPAC name is N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide.

Molecular Properties

Compound NameN-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide
PubChem CID11499391
Molecular FormulaC6H11N2O3-
Molecular Weight159.16 g/mol
Exact Mass159.08
IUPAC NameN-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide
SMILESCCC(C)(C(C)=O)N([O-])N=O
InChIInChI=1S/C6H11N2O3/c1-4-6(3,5(2)9)8(11)7-10/h4H2,1-3H3/q-1
InChIKeyZIXRFRWDFNCFAQ-UHFFFAOYSA-N
XLogP1.23
TPSA72.80 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.16
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'N-nitroso', '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 N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide?
The IUPAC name of N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide (CID 11499391) is N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide.
What is the SMILES notation for N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide?
The canonical SMILES for N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide is CCC(C)(C(C)=O)N([O-])N=O.
What is the InChIKey of N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide?
The InChIKey is ZIXRFRWDFNCFAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11N2O3/c1-4-6(3,5(2)9)8(11)7-10/h4H2,1-3H3/q-1.
What are the key properties of N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide?
N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide has a molecular weight of 159.16 g/mol, XLogP of 1.23, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(3-methyl-2-oxopentan-3-yl)-N-oxidonitrous amide is sourced from PubChem (CID 11499391), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).