4-diazobutanoic acid

C4H6N2O2 — CID 54429540

IUPAC4-diazobutanoic acid
SMILES[N-]=[N+]=CCCC(=O)O
InChIInChI=1S/C4H6N2O2/c5-6-3-1-2-4(7)8/h3H,1-2H2,(H,7,8)
InChIKeyWGMVWLFIGVCPPV-UHFFFAOYSA-N
MW114.10 g/mol
LogP0.15
Rot. Bonds3

About 4-diazobutanoic acid

4-diazobutanoic acid (PubChem CID 54429540) has the molecular formula C4H6N2O2 and a molecular weight of 114.10 g/mol. Its IUPAC name is 4-diazobutanoic acid.

Molecular Properties

Compound Name4-diazobutanoic acid
PubChem CID54429540
Molecular FormulaC4H6N2O2
Molecular Weight114.10 g/mol
Exact Mass114.04
IUPAC Name4-diazobutanoic acid
SMILES[N-]=[N+]=CCCC(=O)O
InChIInChI=1S/C4H6N2O2/c5-6-3-1-2-4(7)8/h3H,1-2H2,(H,7,8)
InChIKeyWGMVWLFIGVCPPV-UHFFFAOYSA-N
XLogP0.15
TPSA73.70 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500114.10
LogP ≤ 50.15
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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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Related Compounds

(4E,8E)-dodeca-4,8-dienedioic acid
CID 6537917
6-phosphonohex-4-enoic acid
CID 173274154
(E)-5-methylhept-4-enoic acid
CID 83694352
4-sulfinylbutanoic acid
CID 130237752
5-isocyanopentanoic acid
CID 21280306
5-fluoropent-4-enoic acid
CID 173120467
(4E,8E,12E,16E)-5,9,13,17,21-pentamethyldocosa-4,8,12,16,20-pentaenoic acid
CID 102141695
(Z)-7-hydroxy-5-methylhept-4-enoic acid
CID 175085361
(4E)-5-chlorohepta-4,6-dienoic acid
CID 89336110
2-ethenylhex-2-enedioic acid
CID 150605900
bis(butanedioic acid);carbonic acid
CID 159577506
bis(butanedioic acid);silane
CID 173419629

Frequently Asked Questions

What is the IUPAC name of 4-diazobutanoic acid?
The IUPAC name of 4-diazobutanoic acid (CID 54429540) is 4-diazobutanoic acid.
What is the SMILES notation for 4-diazobutanoic acid?
The canonical SMILES for 4-diazobutanoic acid is [N-]=[N+]=CCCC(=O)O.
What is the InChIKey of 4-diazobutanoic acid?
The InChIKey is WGMVWLFIGVCPPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H6N2O2/c5-6-3-1-2-4(7)8/h3H,1-2H2,(H,7,8).
What are the key properties of 4-diazobutanoic acid?
4-diazobutanoic acid has a molecular weight of 114.10 g/mol, XLogP of 0.15, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 4-diazobutanoic acid is sourced from PubChem (CID 54429540), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).