1-(nitromethoxy)propane

C4H9NO3 — CID 126717739

IUPAC1-(nitromethoxy)propane
SMILESCCCOC[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-3-8-4-5(6)7/h2-4H2,1H3
InChIKeyABAKTAZVJNPBCC-UHFFFAOYSA-N
MW119.12 g/mol
LogP0.65
Rot. Bonds4

About 1-(nitromethoxy)propane

1-(nitromethoxy)propane (PubChem CID 126717739) has the molecular formula C4H9NO3 and a molecular weight of 119.12 g/mol. Its IUPAC name is 1-(nitromethoxy)propane.

Molecular Properties

Compound Name1-(nitromethoxy)propane
PubChem CID126717739
Molecular FormulaC4H9NO3
Molecular Weight119.12 g/mol
Exact Mass119.06
IUPAC Name1-(nitromethoxy)propane
SMILESCCCOC[N+](=O)[O-]
InChIInChI=1S/C4H9NO3/c1-2-3-8-4-5(6)7/h2-4H2,1H3
InChIKeyABAKTAZVJNPBCC-UHFFFAOYSA-N
XLogP0.65
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500119.12
LogP ≤ 50.65
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-(nitromethoxy)butane
CID 123841450
1-ethoxy-2-nitroethane
CID 19756709
1-nitro(113C)ethane
CID 71309579
nitromethyl hypofluorite
CID 154094120
ethane;propane;1-propoxypropane
CID 143757970
nitromethoxyazanium
CID 20579199
nitrosilane;triethoxy(3-propoxypropyl)silane
CID 174872971
N-nitro-1-propoxymethanimidic acid
CID 175684402
tetrakis(nitromethoxy)methane
CID 58434412
1-nitroethane;1-nitropropane
CID 19873560
1-propoxy-3-(3-propoxypropoxy)propane
CID 90943526
1-ethoxypropane;methane
CID 158784820

Frequently Asked Questions

What is the IUPAC name of 1-(nitromethoxy)propane?
The IUPAC name of 1-(nitromethoxy)propane (CID 126717739) is 1-(nitromethoxy)propane.
What is the SMILES notation for 1-(nitromethoxy)propane?
The canonical SMILES for 1-(nitromethoxy)propane is CCCOC[N+](=O)[O-].
What is the InChIKey of 1-(nitromethoxy)propane?
The InChIKey is ABAKTAZVJNPBCC-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H9NO3/c1-2-3-8-4-5(6)7/h2-4H2,1H3.
What are the key properties of 1-(nitromethoxy)propane?
1-(nitromethoxy)propane has a molecular weight of 119.12 g/mol, XLogP of 0.65, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethoxy)propane is sourced from PubChem (CID 126717739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).