(4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid

C6H9N3O3 — CID 136995244

IUPAC(4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid
SMILESCC(C)(NC(=O)O)C(=O)C=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-6(2,9-5(11)12)4(10)3-8-7/h3,9H,1-2H3,(H,11,12)
InChIKeyQNUGCCADKMRIFO-UHFFFAOYSA-N
MW171.16 g/mol
LogP-0.10
Rot. Bonds3

About (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid

(4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid (PubChem CID 136995244) has the molecular formula C6H9N3O3 and a molecular weight of 171.16 g/mol. Its IUPAC name is (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid.

Molecular Properties

Compound Name(4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid
PubChem CID136995244
Molecular FormulaC6H9N3O3
Molecular Weight171.16 g/mol
Exact Mass171.06
IUPAC Name(4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid
SMILESCC(C)(NC(=O)O)C(=O)C=[N+]=[N-]
InChIInChI=1S/C6H9N3O3/c1-6(2,9-5(11)12)4(10)3-8-7/h3,9H,1-2H3,(H,11,12)
InChIKeyQNUGCCADKMRIFO-UHFFFAOYSA-N
XLogP-0.10
TPSA102.80 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms12
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500171.16
LogP ≤ 5-0.10
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid?
The IUPAC name of (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid (CID 136995244) is (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid.
What is the SMILES notation for (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid?
The canonical SMILES for (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid is CC(C)(NC(=O)O)C(=O)C=[N+]=[N-].
What is the InChIKey of (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid?
The InChIKey is QNUGCCADKMRIFO-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O3/c1-6(2,9-5(11)12)4(10)3-8-7/h3,9H,1-2H3,(H,11,12).
What are the key properties of (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid?
(4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid has a molecular weight of 171.16 g/mol, XLogP of -0.10, 3 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (4-diazo-2-methyl-3-oxobutan-2-yl)carbamic acid is sourced from PubChem (CID 136995244), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).