1-(nitromethoxy)butane

C5H11NO3 — CID 123841450

IUPAC1-(nitromethoxy)butane
SMILESCCCCOC[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3
InChIKeyJCHSJARVTCKXGU-UHFFFAOYSA-N
MW133.15 g/mol
LogP1.04
Rot. Bonds5

About 1-(nitromethoxy)butane

1-(nitromethoxy)butane (PubChem CID 123841450) has the molecular formula C5H11NO3 and a molecular weight of 133.15 g/mol. Its IUPAC name is 1-(nitromethoxy)butane.

Molecular Properties

Compound Name1-(nitromethoxy)butane
PubChem CID123841450
Molecular FormulaC5H11NO3
Molecular Weight133.15 g/mol
Exact Mass133.07
IUPAC Name1-(nitromethoxy)butane
SMILESCCCCOC[N+](=O)[O-]
InChIInChI=1S/C5H11NO3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3
InChIKeyJCHSJARVTCKXGU-UHFFFAOYSA-N
XLogP1.04
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500133.15
LogP ≤ 51.04
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'}

Analyze 1-(nitromethoxy)butane with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

1-(nitromethoxy)propane
CID 126717739
butyl 2-nitroacetate
CID 14288166
butoxymethanamine;butoxymethylthiourea;chloroethane;dichloromethane;dichlorotin;ethanol;ethene;1-(nitromethoxy)butane;nitromethoxymethanamine;dihydrate
CID 161479806
aluminum;1-butoxybutane;hydride
CID 174684135
1-butoxybutane;methoxymethane
CID 18401298
1-butoxybutane;propan-2-one
CID 18424800
dibutoxy(oxo)azanium;2-methyl-2-nitropropane
CID 87328716
methane;1-propoxybutane
CID 162202436
germanium butoxide
CID 134693277
1-butoxypentane;niobium
CID 175363169
azane;1-propoxybutane
CID 87292575
1-butoxybutane;N-methylmethanamine
CID 88830911

Frequently Asked Questions

What is the IUPAC name of 1-(nitromethoxy)butane?
The IUPAC name of 1-(nitromethoxy)butane (CID 123841450) is 1-(nitromethoxy)butane.
What is the SMILES notation for 1-(nitromethoxy)butane?
The canonical SMILES for 1-(nitromethoxy)butane is CCCCOC[N+](=O)[O-].
What is the InChIKey of 1-(nitromethoxy)butane?
The InChIKey is JCHSJARVTCKXGU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO3/c1-2-3-4-9-5-6(7)8/h2-5H2,1H3.
What are the key properties of 1-(nitromethoxy)butane?
1-(nitromethoxy)butane has a molecular weight of 133.15 g/mol, XLogP of 1.04, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(nitromethoxy)butane is sourced from PubChem (CID 123841450), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).