1,3-dimethoxy-1-nitropropane

C5H11NO4 — CID 87724431

IUPAC1,3-dimethoxy-1-nitropropane
SMILESCOCCC(OC)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-9-4-3-5(10-2)6(7)8/h5H,3-4H2,1-2H3
InChIKeyNHBQNHZSLNGASU-UHFFFAOYSA-N
MW149.15 g/mol
LogP0.27
Rot. Bonds5

About 1,3-dimethoxy-1-nitropropane

1,3-dimethoxy-1-nitropropane (PubChem CID 87724431) has the molecular formula C5H11NO4 and a molecular weight of 149.15 g/mol. Its IUPAC name is 1,3-dimethoxy-1-nitropropane.

Molecular Properties

Compound Name1,3-dimethoxy-1-nitropropane
PubChem CID87724431
Molecular FormulaC5H11NO4
Molecular Weight149.15 g/mol
Exact Mass149.07
IUPAC Name1,3-dimethoxy-1-nitropropane
SMILESCOCCC(OC)[N+](=O)[O-]
InChIInChI=1S/C5H11NO4/c1-9-4-3-5(10-2)6(7)8/h5H,3-4H2,1-2H3
InChIKeyNHBQNHZSLNGASU-UHFFFAOYSA-N
XLogP0.27
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500149.15
LogP ≤ 50.27
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'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

1,2-dimethoxyethane;2-methyl-2-nitropropane
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1-(1-chloro-3-methoxypropyl)-4-nitrobenzene
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(2S,3S)-2-methoxy-3-nitrobutane
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4-methoxy-N-[(5-nitrofuran-2-yl)methyl]butan-2-amine
CID 63378653
6-methoxyhexyl nitrate
CID 25193534
ethane;1-methoxy-3-methylbutane
CID 144580604
4-methoxy-2-[(5-nitrofuran-2-yl)methylamino]butan-1-ol
CID 114210444
5-methoxyhexan-2-yl nitrate
CID 20669423
2-hydroxy-6-methoxy-4-methylhexan-3-one
CID 103451528
4,4-dimethoxy-1-nitrobutan-1-ol
CID 18541811
CID 175327308
CID 175327308
1,3-dimethoxy-N-methylpropan-1-amine
CID 174961293

Frequently Asked Questions

What is the IUPAC name of 1,3-dimethoxy-1-nitropropane?
The IUPAC name of 1,3-dimethoxy-1-nitropropane (CID 87724431) is 1,3-dimethoxy-1-nitropropane.
What is the SMILES notation for 1,3-dimethoxy-1-nitropropane?
The canonical SMILES for 1,3-dimethoxy-1-nitropropane is COCCC(OC)[N+](=O)[O-].
What is the InChIKey of 1,3-dimethoxy-1-nitropropane?
The InChIKey is NHBQNHZSLNGASU-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H11NO4/c1-9-4-3-5(10-2)6(7)8/h5H,3-4H2,1-2H3.
What are the key properties of 1,3-dimethoxy-1-nitropropane?
1,3-dimethoxy-1-nitropropane has a molecular weight of 149.15 g/mol, XLogP of 0.27, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dimethoxy-1-nitropropane is sourced from PubChem (CID 87724431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).