3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid

C8H15N3O6 — CID 87649830

IUPAC3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid
SMILESCC(C/N=N/CC(C)C(=O)O)C(=O)O.O=NO
InChIInChI=1S/C8H14N2O4.HNO2/c1-5(7(11)12)3-9-10-4-6(2)8(13)14;2-1-3/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);(H,2,3)/b10-9+;
InChIKeyLLOUUGWIEJZJDS-RRABGKBLSA-N
MW249.22 g/mol
LogP1.02
Rot. Bonds6

About 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid

3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid (PubChem CID 87649830) has the molecular formula C8H15N3O6 and a molecular weight of 249.22 g/mol. Its IUPAC name is 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid.

Molecular Properties

Compound Name3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid
PubChem CID87649830
Molecular FormulaC8H15N3O6
Molecular Weight249.22 g/mol
Exact Mass249.10
IUPAC Name3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid
SMILESCC(C/N=N/CC(C)C(=O)O)C(=O)O.O=NO
InChIInChI=1S/C8H14N2O4.HNO2/c1-5(7(11)12)3-9-10-4-6(2)8(13)14;2-1-3/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);(H,2,3)/b10-9+;
InChIKeyLLOUUGWIEJZJDS-RRABGKBLSA-N
XLogP1.02
TPSA148.98 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500249.22
LogP ≤ 51.02
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'diazo_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-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid?
The IUPAC name of 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid (CID 87649830) is 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid.
What is the SMILES notation for 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid?
The canonical SMILES for 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid is CC(C/N=N/CC(C)C(=O)O)C(=O)O.O=NO.
What is the InChIKey of 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid?
The InChIKey is LLOUUGWIEJZJDS-RRABGKBLSA-N. The full InChI is InChI=1S/C8H14N2O4.HNO2/c1-5(7(11)12)3-9-10-4-6(2)8(13)14;2-1-3/h5-6H,3-4H2,1-2H3,(H,11,12)(H,13,14);(H,2,3)/b10-9+;.
What are the key properties of 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid?
3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid has a molecular weight of 249.22 g/mol, XLogP of 1.02, 6 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-carboxypropyldiazenyl)-2-methylpropanoic acid;nitrous acid is sourced from PubChem (CID 87649830), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).