benzene;nitromethane;propane

C10H17NO2 — CID 90897925

IUPACbenzene;nitromethane;propane
SMILESCCC.C[N+](=O)[O-].c1ccccc1
InChIInChI=1S/C6H6.C3H8.CH3NO2/c1-2-4-6-5-3-1;1-3-2;1-2(3)4/h1-6H;3H2,1-2H3;1H3
InChIKeyCQBYKWHPPGZGDT-UHFFFAOYSA-N
MW183.25 g/mol
LogP3.00
Rot. Bonds

About benzene;nitromethane;propane

benzene;nitromethane;propane (PubChem CID 90897925) has the molecular formula C10H17NO2 and a molecular weight of 183.25 g/mol. Its IUPAC name is benzene;nitromethane;propane.

Molecular Properties

Compound Namebenzene;nitromethane;propane
PubChem CID90897925
Molecular FormulaC10H17NO2
Molecular Weight183.25 g/mol
Exact Mass183.13
IUPAC Namebenzene;nitromethane;propane
SMILESCCC.C[N+](=O)[O-].c1ccccc1
InChIInChI=1S/C6H6.C3H8.CH3NO2/c1-2-4-6-5-3-1;1-3-2;1-2(3)4/h1-6H;3H2,1-2H3;1H3
InChIKeyCQBYKWHPPGZGDT-UHFFFAOYSA-N
XLogP3.00
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.25
LogP ≤ 53.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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 benzene;nitromethane;propane?
The IUPAC name of benzene;nitromethane;propane (CID 90897925) is benzene;nitromethane;propane.
What is the SMILES notation for benzene;nitromethane;propane?
The canonical SMILES for benzene;nitromethane;propane is CCC.C[N+](=O)[O-].c1ccccc1.
What is the InChIKey of benzene;nitromethane;propane?
The InChIKey is CQBYKWHPPGZGDT-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H6.C3H8.CH3NO2/c1-2-4-6-5-3-1;1-3-2;1-2(3)4/h1-6H;3H2,1-2H3;1H3.
What are the key properties of benzene;nitromethane;propane?
benzene;nitromethane;propane has a molecular weight of 183.25 g/mol, XLogP of 3.00, 0 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for benzene;nitromethane;propane is sourced from PubChem (CID 90897925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).