nitrobenzene;propanamide

C9H12N2O3 — CID 91549320

IUPACnitrobenzene;propanamide
SMILESCCC(N)=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C3H7NO/c8-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H2,1H3,(H2,4,5)
InChIKeyYIUXQHZGYDEPMV-UHFFFAOYSA-N
MW196.21 g/mol
LogP1.48
Rot. Bonds2

About nitrobenzene;propanamide

nitrobenzene;propanamide (PubChem CID 91549320) has the molecular formula C9H12N2O3 and a molecular weight of 196.21 g/mol. Its IUPAC name is nitrobenzene;propanamide.

Molecular Properties

Compound Namenitrobenzene;propanamide
PubChem CID91549320
Molecular FormulaC9H12N2O3
Molecular Weight196.21 g/mol
Exact Mass196.08
IUPAC Namenitrobenzene;propanamide
SMILESCCC(N)=O.O=[N+]([O-])c1ccccc1
InChIInChI=1S/C6H5NO2.C3H7NO/c8-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H2,1H3,(H2,4,5)
InChIKeyYIUXQHZGYDEPMV-UHFFFAOYSA-N
XLogP1.48
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500196.21
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of nitrobenzene;propanamide?
The IUPAC name of nitrobenzene;propanamide (CID 91549320) is nitrobenzene;propanamide.
What is the SMILES notation for nitrobenzene;propanamide?
The canonical SMILES for nitrobenzene;propanamide is CCC(N)=O.O=[N+]([O-])c1ccccc1.
What is the InChIKey of nitrobenzene;propanamide?
The InChIKey is YIUXQHZGYDEPMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H5NO2.C3H7NO/c8-7(9)6-4-2-1-3-5-6;1-2-3(4)5/h1-5H;2H2,1H3,(H2,4,5).
What are the key properties of nitrobenzene;propanamide?
nitrobenzene;propanamide has a molecular weight of 196.21 g/mol, XLogP of 1.48, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for nitrobenzene;propanamide is sourced from PubChem (CID 91549320), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).