aniline;oxalic acid

C8H9NO4 — CID 6452519

IUPACaniline;oxalic acid
SMILESNc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C6H7N.C2H2O4/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H,7H2;(H,3,4)(H,5,6)
InChIKeyVQNRMLCRMNVBBP-UHFFFAOYSA-N
MW183.16 g/mol
LogP0.42
Rot. Bonds

About aniline;oxalic acid

aniline;oxalic acid (PubChem CID 6452519) has the molecular formula C8H9NO4 and a molecular weight of 183.16 g/mol. Its IUPAC name is aniline;oxalic acid.

Molecular Properties

Compound Nameaniline;oxalic acid
PubChem CID6452519
Molecular FormulaC8H9NO4
Molecular Weight183.16 g/mol
Exact Mass183.05
IUPAC Nameaniline;oxalic acid
SMILESNc1ccccc1.O=C(O)C(=O)O
InChIInChI=1S/C6H7N.C2H2O4/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H,7H2;(H,3,4)(H,5,6)
InChIKeyVQNRMLCRMNVBBP-UHFFFAOYSA-N
XLogP0.42
TPSA100.62 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.16
LogP ≤ 50.42
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of aniline;oxalic acid?
The IUPAC name of aniline;oxalic acid (CID 6452519) is aniline;oxalic acid.
What is the SMILES notation for aniline;oxalic acid?
The canonical SMILES for aniline;oxalic acid is Nc1ccccc1.O=C(O)C(=O)O.
What is the InChIKey of aniline;oxalic acid?
The InChIKey is VQNRMLCRMNVBBP-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C2H2O4/c7-6-4-2-1-3-5-6;3-1(4)2(5)6/h1-5H,7H2;(H,3,4)(H,5,6).
What are the key properties of aniline;oxalic acid?
aniline;oxalic acid has a molecular weight of 183.16 g/mol, XLogP of 0.42, 0 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for aniline;oxalic acid is sourced from PubChem (CID 6452519), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).