aniline;oxalic acid

C14H16N2O4 — CID 71443120

IUPACaniline;oxalic acid
SMILESNc1ccccc1.Nc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/2C6H7N.C2H2O4/c2*7-6-4-2-1-3-5-6;3-1(4)2(5)6/h2*1-5H,7H2;(H,3,4)(H,5,6)
InChIKeyKTFFTVGPHKWIOK-UHFFFAOYSA-N
MW276.29 g/mol
LogP1.69
Rot. Bonds

About aniline;oxalic acid

aniline;oxalic acid (PubChem CID 71443120) has the molecular formula C14H16N2O4 and a molecular weight of 276.29 g/mol. Its IUPAC name is aniline;oxalic acid.

Molecular Properties

Compound Nameaniline;oxalic acid
PubChem CID71443120
Molecular FormulaC14H16N2O4
Molecular Weight276.29 g/mol
Exact Mass276.11
IUPAC Nameaniline;oxalic acid
SMILESNc1ccccc1.Nc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/2C6H7N.C2H2O4/c2*7-6-4-2-1-3-5-6;3-1(4)2(5)6/h2*1-5H,7H2;(H,3,4)(H,5,6)
InChIKeyKTFFTVGPHKWIOK-UHFFFAOYSA-N
XLogP1.69
TPSA126.64 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500276.29
LogP ≤ 51.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'diketo_group', 'substructure': 'N/A'}

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Related Compounds

1,4-Benzenediamine ethanedioate
CID 44111
Bis((p-aminophenyl)dimethylammonium) oxalate
CID 112942
Aniline acetate
CID 6452954
Iron, bis(benzenamine)(ethanedioato(2-)-O,O')-
CID 53143
Iron, bis(1,2-benzenediamine-N,N')(ethanedioato(2-)-O,O')-, (OC-6-22)-
CID 53168
Iron, (1,2-benzenediamine-N,N')(ethanedioato(2-)-O,O')-
CID 54597
Copper, (ethanedioato(2-)-O,O')bis(3-methylbenzenamine)-, (SP-4-2)-
CID 3044027
Iron, bis(3-methylbenzenamine)(ethanedioato(2-)-O,O')-
CID 3058289
Cobalt, (ethanedioato(2-)-O,O')bis(3-methylbenzenamine)-
CID 3066908
Nickel, (ethanedioato(2-)-O,O')bis(3-methylbenzenamine)-
CID 3066909
Phenylhydrazine Oxalate
CID 53445796
Phenylazanium acetate
CID 5743228

Frequently Asked Questions

What is the IUPAC name of aniline;oxalic acid?
The IUPAC name of aniline;oxalic acid (CID 71443120) is aniline;oxalic acid.
What is the SMILES notation for aniline;oxalic acid?
The canonical SMILES for aniline;oxalic acid is Nc1ccccc1.Nc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of aniline;oxalic acid?
The InChIKey is KTFFTVGPHKWIOK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C6H7N.C2H2O4/c2*7-6-4-2-1-3-5-6;3-1(4)2(5)6/h2*1-5H,7H2;(H,3,4)(H,5,6).
What are the key properties of aniline;oxalic acid?
aniline;oxalic acid has a molecular weight of 276.29 g/mol, XLogP of 1.69, 0 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;oxalic acid is sourced from PubChem (CID 71443120), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).