1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate

C9H13NO6 — CID 10857293

IUPAC1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
SMILESC=CCOC(=O)CCC(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-3-6-16-8(11)5-4-7(10(13)14)9(12)15-2/h3,7H,1,4-6H2,2H3
InChIKeyOFSCQFSETOENAK-UHFFFAOYSA-N
MW231.20 g/mol
LogP0.31
Rot. Bonds7

About 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate

1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate (PubChem CID 10857293) has the molecular formula C9H13NO6 and a molecular weight of 231.20 g/mol. Its IUPAC name is 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate.

Molecular Properties

Compound Name1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
PubChem CID10857293
Molecular FormulaC9H13NO6
Molecular Weight231.20 g/mol
Exact Mass231.07
IUPAC Name1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate
SMILESC=CCOC(=O)CCC(C(=O)OC)[N+](=O)[O-]
InChIInChI=1S/C9H13NO6/c1-3-6-16-8(11)5-4-7(10(13)14)9(12)15-2/h3,7H,1,4-6H2,2H3
InChIKeyOFSCQFSETOENAK-UHFFFAOYSA-N
XLogP0.31
TPSA95.74 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500231.20
LogP ≤ 50.31
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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Related Compounds

methyl (2S)-2-nitropent-4-enoate
CID 88878128
methyl (2S)-2-nitro-5-oxohexanoate
CID 124526416
methyl 6-bromo-2-nitro-5-oxohexanoate
CID 83488869
dimethyl 2-nitrohexadecanedioate
CID 146193029
4-O-nitro 1-O-prop-2-enyl butanedioate
CID 174474916
bis(prop-2-enyl) (2R)-2-aminopentanedioate
CID 87603171
bis(prop-2-enyl) 3-ethyl-4-methylheptanedioate
CID 87396382
1-O-tert-butyl 5-O-prop-2-enyl (2R)-2-hydroxypentanedioate
CID 10562250
dimethyl (4E)-4-hydroxyimino-2-nitroheptanedioate
CID 10989073
4-O-(4-oxo-4-prop-2-enoxybutanoyl) 1-O-prop-2-enyl butanedioate
CID 11822629
prop-2-enyl 4-hydroxy-3-methylbut-3-enoate
CID 173153016
methyl 2-(nitromethyl)pent-4-enoate
CID 12936800

Frequently Asked Questions

What is the IUPAC name of 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate?
The IUPAC name of 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate (CID 10857293) is 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate.
What is the SMILES notation for 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate?
The canonical SMILES for 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate is C=CCOC(=O)CCC(C(=O)OC)[N+](=O)[O-].
What is the InChIKey of 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate?
The InChIKey is OFSCQFSETOENAK-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H13NO6/c1-3-6-16-8(11)5-4-7(10(13)14)9(12)15-2/h3,7H,1,4-6H2,2H3.
What are the key properties of 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate?
1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate has a molecular weight of 231.20 g/mol, XLogP of 0.31, 7 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-O-methyl 5-O-prop-2-enyl 2-nitropentanedioate is sourced from PubChem (CID 10857293), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).