acetic acid;benzene;nitrobenzene;propane

C17H23NO4 — CID 91358448

IUPACacetic acid;benzene;nitrobenzene;propane
SMILESCC(=O)O.CCC.O=[N+]([O-])c1ccccc1.c1ccccc1
InChIInChI=1S/C6H5NO2.C6H6.C3H8.C2H4O2/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3-2;1-2(3)4/h1-5H;1-6H;3H2,1-2H3;1H3,(H,3,4)
InChIKeyXYLDVFPXXVLCRM-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.79
Rot. Bonds1

About acetic acid;benzene;nitrobenzene;propane

acetic acid;benzene;nitrobenzene;propane (PubChem CID 91358448) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is acetic acid;benzene;nitrobenzene;propane.

Molecular Properties

Compound Nameacetic acid;benzene;nitrobenzene;propane
PubChem CID91358448
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameacetic acid;benzene;nitrobenzene;propane
SMILESCC(=O)O.CCC.O=[N+]([O-])c1ccccc1.c1ccccc1
InChIInChI=1S/C6H5NO2.C6H6.C3H8.C2H4O2/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3-2;1-2(3)4/h1-5H;1-6H;3H2,1-2H3;1H3,(H,3,4)
InChIKeyXYLDVFPXXVLCRM-UHFFFAOYSA-N
XLogP4.79
TPSA80.44 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.79
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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Related Compounds

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CID 66874578
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CID 22364416
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Frequently Asked Questions

What is the IUPAC name of acetic acid;benzene;nitrobenzene;propane?
The IUPAC name of acetic acid;benzene;nitrobenzene;propane (CID 91358448) is acetic acid;benzene;nitrobenzene;propane.
What is the SMILES notation for acetic acid;benzene;nitrobenzene;propane?
The canonical SMILES for acetic acid;benzene;nitrobenzene;propane is CC(=O)O.CCC.O=[N+]([O-])c1ccccc1.c1ccccc1.
What is the InChIKey of acetic acid;benzene;nitrobenzene;propane?
The InChIKey is XYLDVFPXXVLCRM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C6H6.C3H8.C2H4O2/c8-7(9)6-4-2-1-3-5-6;1-2-4-6-5-3-1;1-3-2;1-2(3)4/h1-5H;1-6H;3H2,1-2H3;1H3,(H,3,4).
What are the key properties of acetic acid;benzene;nitrobenzene;propane?
acetic acid;benzene;nitrobenzene;propane has a molecular weight of 305.37 g/mol, XLogP of 4.79, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for acetic acid;benzene;nitrobenzene;propane is sourced from PubChem (CID 91358448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).