acetic acid;benzene;ethane;nitromethane

C11H19NO4 — CID 91300577

IUPACacetic acid;benzene;ethane;nitromethane
SMILESCC.CC(=O)O.C[N+](=O)[O-].c1ccccc1
InChIInChI=1S/C6H6.C2H4O2.C2H6.CH3NO2/c1-2-4-6-5-3-1;1-2(3)4;1-2;1-2(3)4/h1-6H;1H3,(H,3,4);1-2H3;1H3
InChIKeyBIJLIHDQPVGLOT-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.70
Rot. Bonds

About acetic acid;benzene;ethane;nitromethane

acetic acid;benzene;ethane;nitromethane (PubChem CID 91300577) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is acetic acid;benzene;ethane;nitromethane.

Molecular Properties

Compound Nameacetic acid;benzene;ethane;nitromethane
PubChem CID91300577
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameacetic acid;benzene;ethane;nitromethane
SMILESCC.CC(=O)O.C[N+](=O)[O-].c1ccccc1
InChIInChI=1S/C6H6.C2H4O2.C2H6.CH3NO2/c1-2-4-6-5-3-1;1-2(3)4;1-2;1-2(3)4/h1-6H;1H3,(H,3,4);1-2H3;1H3
InChIKeyBIJLIHDQPVGLOT-UHFFFAOYSA-N
XLogP2.70
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.70
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene;ethane;nitromethane?
The IUPAC name of acetic acid;benzene;ethane;nitromethane (CID 91300577) is acetic acid;benzene;ethane;nitromethane.
What is the SMILES notation for acetic acid;benzene;ethane;nitromethane?
The canonical SMILES for acetic acid;benzene;ethane;nitromethane is CC.CC(=O)O.C[N+](=O)[O-].c1ccccc1.
What is the InChIKey of acetic acid;benzene;ethane;nitromethane?
The InChIKey is BIJLIHDQPVGLOT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C2H4O2.C2H6.CH3NO2/c1-2-4-6-5-3-1;1-2(3)4;1-2;1-2(3)4/h1-6H;1H3,(H,3,4);1-2H3;1H3.
What are the key properties of acetic acid;benzene;ethane;nitromethane?
acetic acid;benzene;ethane;nitromethane has a molecular weight of 229.28 g/mol, XLogP of 2.70, 0 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene;ethane;nitromethane is sourced from PubChem (CID 91300577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).