4-O-nitro 1-O-prop-2-enyl butanedioate

C7H9NO6 — CID 174474916

IUPAC4-O-nitro 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C7H9NO6/c1-2-5-13-6(9)3-4-7(10)14-8(11)12/h2H,1,3-5H2
InChIKeyDDEYRYVHPMMFBV-UHFFFAOYSA-N
MW203.15 g/mol
LogP0.23
Rot. Bonds6

About 4-O-nitro 1-O-prop-2-enyl butanedioate

4-O-nitro 1-O-prop-2-enyl butanedioate (PubChem CID 174474916) has the molecular formula C7H9NO6 and a molecular weight of 203.15 g/mol. Its IUPAC name is 4-O-nitro 1-O-prop-2-enyl butanedioate.

Molecular Properties

Compound Name4-O-nitro 1-O-prop-2-enyl butanedioate
PubChem CID174474916
Molecular FormulaC7H9NO6
Molecular Weight203.15 g/mol
Exact Mass203.04
IUPAC Name4-O-nitro 1-O-prop-2-enyl butanedioate
SMILESC=CCOC(=O)CCC(=O)O[N+](=O)[O-]
InChIInChI=1S/C7H9NO6/c1-2-5-13-6(9)3-4-7(10)14-8(11)12/h2H,1,3-5H2
InChIKeyDDEYRYVHPMMFBV-UHFFFAOYSA-N
XLogP0.23
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.15
LogP ≤ 50.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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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Frequently Asked Questions

What is the IUPAC name of 4-O-nitro 1-O-prop-2-enyl butanedioate?
The IUPAC name of 4-O-nitro 1-O-prop-2-enyl butanedioate (CID 174474916) is 4-O-nitro 1-O-prop-2-enyl butanedioate.
What is the SMILES notation for 4-O-nitro 1-O-prop-2-enyl butanedioate?
The canonical SMILES for 4-O-nitro 1-O-prop-2-enyl butanedioate is C=CCOC(=O)CCC(=O)O[N+](=O)[O-].
What is the InChIKey of 4-O-nitro 1-O-prop-2-enyl butanedioate?
The InChIKey is DDEYRYVHPMMFBV-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H9NO6/c1-2-5-13-6(9)3-4-7(10)14-8(11)12/h2H,1,3-5H2.
What are the key properties of 4-O-nitro 1-O-prop-2-enyl butanedioate?
4-O-nitro 1-O-prop-2-enyl butanedioate has a molecular weight of 203.15 g/mol, XLogP of 0.23, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-O-nitro 1-O-prop-2-enyl butanedioate is sourced from PubChem (CID 174474916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).