1-nitro-2-prop-2-enoxybutane

C7H13NO3 — CID 15691478

IUPAC1-nitro-2-prop-2-enoxybutane
SMILESC=CCOC(CC)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-3-5-11-7(4-2)6-8(9)10/h3,7H,1,4-6H2,2H3
InChIKeyXISJMXALWIUOJO-UHFFFAOYSA-N
MW159.18 g/mol
LogP1.24
Rot. Bonds6

About 1-nitro-2-prop-2-enoxybutane

1-nitro-2-prop-2-enoxybutane (PubChem CID 15691478) has the molecular formula C7H13NO3 and a molecular weight of 159.18 g/mol. Its IUPAC name is 1-nitro-2-prop-2-enoxybutane.

Molecular Properties

Compound Name1-nitro-2-prop-2-enoxybutane
PubChem CID15691478
Molecular FormulaC7H13NO3
Molecular Weight159.18 g/mol
Exact Mass159.09
IUPAC Name1-nitro-2-prop-2-enoxybutane
SMILESC=CCOC(CC)C[N+](=O)[O-]
InChIInChI=1S/C7H13NO3/c1-3-5-11-7(4-2)6-8(9)10/h3,7H,1,4-6H2,2H3
InChIKeyXISJMXALWIUOJO-UHFFFAOYSA-N
XLogP1.24
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500159.18
LogP ≤ 51.24
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', '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-nitrobutan-2-yl nitrate
CID 18714867
CID 19895837
CID 19895837
2,3-diethoxy-1,4-dinitrobutane
CID 71394407
1-nitrobutan-2-amine
CID 22561429
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800
1-prop-2-enoxy-N-(1-prop-2-enoxypropyl)propan-1-amine
CID 87793323
1-prop-2-enoxypropyl acetate
CID 142726831
hydroxylamine;prop-2-enyl nitrate
CID 173242040
pent-1-ene nitrate
CID 18787917
2-(nitromethyl)pent-4-enenitrile
CID 88801854
4-prop-2-enoxydecane
CID 102003307
nitro 2-(nitromethyl)butanoate
CID 91482682

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-prop-2-enoxybutane?
The IUPAC name of 1-nitro-2-prop-2-enoxybutane (CID 15691478) is 1-nitro-2-prop-2-enoxybutane.
What is the SMILES notation for 1-nitro-2-prop-2-enoxybutane?
The canonical SMILES for 1-nitro-2-prop-2-enoxybutane is C=CCOC(CC)C[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-prop-2-enoxybutane?
The InChIKey is XISJMXALWIUOJO-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H13NO3/c1-3-5-11-7(4-2)6-8(9)10/h3,7H,1,4-6H2,2H3.
What are the key properties of 1-nitro-2-prop-2-enoxybutane?
1-nitro-2-prop-2-enoxybutane has a molecular weight of 159.18 g/mol, XLogP of 1.24, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-prop-2-enoxybutane is sourced from PubChem (CID 15691478), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).