aniline;3-oxobutanoic acid

C10H13NO3 — CID 67862985

IUPACaniline;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C4H6O3/c7-6-4-2-1-3-5-6;1-3(5)2-4(6)7/h1-5H,7H2;2H2,1H3,(H,6,7)
InChIKeyLDQMYPUWTXHIOE-UHFFFAOYSA-N
MW195.22 g/mol
LogP1.32
Rot. Bonds2

About aniline;3-oxobutanoic acid

aniline;3-oxobutanoic acid (PubChem CID 67862985) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is aniline;3-oxobutanoic acid.

Molecular Properties

Compound Nameaniline;3-oxobutanoic acid
PubChem CID67862985
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameaniline;3-oxobutanoic acid
SMILESCC(=O)CC(=O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C4H6O3/c7-6-4-2-1-3-5-6;1-3(5)2-4(6)7/h1-5H,7H2;2H2,1H3,(H,6,7)
InChIKeyLDQMYPUWTXHIOE-UHFFFAOYSA-N
XLogP1.32
TPSA80.39 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 51.32
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}

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Related Compounds

3-oxobutanoic acid;1-phenylethanone
CID 67450141
3-oxobutanoic acid;2-phenylacetic acid
CID 91330939
3-oxobutanoic acid
CID 96
2-aminobenzenesulfonic acid;3-oxobutanoic acid
CID 88789184
3,4-dichloroaniline;3-oxobutanoic acid
CID 70628865
aniline;methanol
CID 140536335
aniline;ethanol
CID 22137766
sodium;aniline;carbonic acid;hydride
CID 175280477
ethene;3-oxobutanoic acid
CID 160700842
aniline;ethane;2-methylprop-1-ene
CID 123218647
aniline;formaldehyde;urea
CID 68656751
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CID 160758978

Frequently Asked Questions

What is the IUPAC name of aniline;3-oxobutanoic acid?
The IUPAC name of aniline;3-oxobutanoic acid (CID 67862985) is aniline;3-oxobutanoic acid.
What is the SMILES notation for aniline;3-oxobutanoic acid?
The canonical SMILES for aniline;3-oxobutanoic acid is CC(=O)CC(=O)O.Nc1ccccc1.
What is the InChIKey of aniline;3-oxobutanoic acid?
The InChIKey is LDQMYPUWTXHIOE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C4H6O3/c7-6-4-2-1-3-5-6;1-3(5)2-4(6)7/h1-5H,7H2;2H2,1H3,(H,6,7).
What are the key properties of aniline;3-oxobutanoic acid?
aniline;3-oxobutanoic acid has a molecular weight of 195.22 g/mol, XLogP of 1.32, 2 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;3-oxobutanoic acid is sourced from PubChem (CID 67862985), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).