acetic acid;aniline

C8H11NO2 — CID 6452954

IUPACacetic acid;aniline
SMILESCC(=O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C2H4O2/c7-6-4-2-1-3-5-6;1-2(3)4/h1-5H,7H2;1H3,(H,3,4)
InChIKeyFHSWXOCOMAVQKE-UHFFFAOYSA-N
MW153.18 g/mol
LogP1.36
Rot. Bonds

About acetic acid;aniline

acetic acid;aniline (PubChem CID 6452954) has the molecular formula C8H11NO2 and a molecular weight of 153.18 g/mol. Its IUPAC name is acetic acid;aniline.

Molecular Properties

Compound Nameacetic acid;aniline
PubChem CID6452954
Molecular FormulaC8H11NO2
Molecular Weight153.18 g/mol
Exact Mass153.08
IUPAC Nameacetic acid;aniline
SMILESCC(=O)O.Nc1ccccc1
InChIInChI=1S/C6H7N.C2H4O2/c7-6-4-2-1-3-5-6;1-2(3)4/h1-5H,7H2;1H3,(H,3,4)
InChIKeyFHSWXOCOMAVQKE-UHFFFAOYSA-N
XLogP1.36
TPSA63.32 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500153.18
LogP ≤ 51.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of acetic acid;aniline?
The IUPAC name of acetic acid;aniline (CID 6452954) is acetic acid;aniline.
What is the SMILES notation for acetic acid;aniline?
The canonical SMILES for acetic acid;aniline is CC(=O)O.Nc1ccccc1.
What is the InChIKey of acetic acid;aniline?
The InChIKey is FHSWXOCOMAVQKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H7N.C2H4O2/c7-6-4-2-1-3-5-6;1-2(3)4/h1-5H,7H2;1H3,(H,3,4).
What are the key properties of acetic acid;aniline?
acetic acid;aniline has a molecular weight of 153.18 g/mol, XLogP of 1.36, 0 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;aniline is sourced from PubChem (CID 6452954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).