3-methoxy-1-nitroprop-1-ene

C4H7NO3 — CID 174742846

IUPAC3-methoxy-1-nitroprop-1-ene
SMILESCOCC=C[N+](=O)[O-]
InChIInChI=1S/C4H7NO3/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3
InChIKeyDDGHSZIVULHFKZ-UHFFFAOYSA-N
MW117.10 g/mol
LogP0.42
Rot. Bonds3

About 3-methoxy-1-nitroprop-1-ene

3-methoxy-1-nitroprop-1-ene (PubChem CID 174742846) has the molecular formula C4H7NO3 and a molecular weight of 117.10 g/mol. Its IUPAC name is 3-methoxy-1-nitroprop-1-ene.

Molecular Properties

Compound Name3-methoxy-1-nitroprop-1-ene
PubChem CID174742846
Molecular FormulaC4H7NO3
Molecular Weight117.10 g/mol
Exact Mass117.04
IUPAC Name3-methoxy-1-nitroprop-1-ene
SMILESCOCC=C[N+](=O)[O-]
InChIInChI=1S/C4H7NO3/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3
InChIKeyDDGHSZIVULHFKZ-UHFFFAOYSA-N
XLogP0.42
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500117.10
LogP ≤ 50.42
H-Bond Donors ≤ 50
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

1,5-dinitropenta-1,4-diene
CID 174846180
methyl (E)-5-nitropent-4-enoate
CID 135012447
[(E)-3-nitroprop-2-enoxy]benzene
CID 23288014
(E)-4,4-diethoxy-1-nitrobut-1-ene
CID 56957420
(E)-1-nitropentadec-1-ene
CID 14753110
(E)-1-nitroundec-1-ene
CID 139252684
2-methoxyacetaldehyde;zinc
CID 57446911
(2Z,5Z)-1,7-dimethoxyhepta-2,5-diene
CID 143599769
dimethyl(2-nitroethenyl)sulfanium
CID 172784441
1-(methoxymethyl)-4-(2-nitroethenyl)benzene
CID 77098902
N,N'-bis(3-nitroprop-2-enyl)hexane-1,6-diamine
CID 173363129
(E)-1-ethylsulfonyl-3-methoxyprop-1-ene
CID 99990264

Frequently Asked Questions

What is the IUPAC name of 3-methoxy-1-nitroprop-1-ene?
The IUPAC name of 3-methoxy-1-nitroprop-1-ene (CID 174742846) is 3-methoxy-1-nitroprop-1-ene.
What is the SMILES notation for 3-methoxy-1-nitroprop-1-ene?
The canonical SMILES for 3-methoxy-1-nitroprop-1-ene is COCC=C[N+](=O)[O-].
What is the InChIKey of 3-methoxy-1-nitroprop-1-ene?
The InChIKey is DDGHSZIVULHFKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C4H7NO3/c1-8-4-2-3-5(6)7/h2-3H,4H2,1H3.
What are the key properties of 3-methoxy-1-nitroprop-1-ene?
3-methoxy-1-nitroprop-1-ene has a molecular weight of 117.10 g/mol, XLogP of 0.42, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-methoxy-1-nitroprop-1-ene is sourced from PubChem (CID 174742846), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).