ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate

C9H16N2O6 — CID 88713626

IUPACethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate
SMILESCCOC(=O)C(C#N)CC[N+](=O)[O-].OCCO
InChIInChI=1S/C7H10N2O4.C2H6O2/c1-2-13-7(10)6(5-8)3-4-9(11)12;3-1-2-4/h6H,2-4H2,1H3;3-4H,1-2H2
InChIKeySIMGRIPFSSAMPI-UHFFFAOYSA-N
MW248.23 g/mol
LogP-0.67
Rot. Bonds6

About ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate

ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate (PubChem CID 88713626) has the molecular formula C9H16N2O6 and a molecular weight of 248.23 g/mol. Its IUPAC name is ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate.

Molecular Properties

Compound Nameethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate
PubChem CID88713626
Molecular FormulaC9H16N2O6
Molecular Weight248.23 g/mol
Exact Mass248.10
IUPAC Nameethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate
SMILESCCOC(=O)C(C#N)CC[N+](=O)[O-].OCCO
InChIInChI=1S/C7H10N2O4.C2H6O2/c1-2-13-7(10)6(5-8)3-4-9(11)12;3-1-2-4/h6H,2-4H2,1H3;3-4H,1-2H2
InChIKeySIMGRIPFSSAMPI-UHFFFAOYSA-N
XLogP-0.67
TPSA133.69 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500248.23
LogP ≤ 5-0.67
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

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ethyl 2-cyano-5-oxopentanoate
CID 15888400
ethyl 2-cyano-4-methylsulfanylbutanoate
CID 14585617
5-cyano-6-ethoxy-6-oxohexanoic acid
CID 175412793
ethyl 2-cyano-4,4-dimethylpentanoate
CID 154241927
ethyl 2-cyano-4-prop-2-enoxybutanoate
CID 165355863
butyl 2-cyano-14-hydroxytetradecanoate
CID 45139506
ethyl 2-cyano-4-hydroxy-4-methylpentanoate
CID 114290111
ethyl (2R)-2-cyano-4,4-diethoxybutanoate
CID 40640298
ethyl 2-cyano-3-(2,3,4,5,6-pentamethylphenyl)propanoate
CID 2803592

Frequently Asked Questions

What is the IUPAC name of ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
The IUPAC name of ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate (CID 88713626) is ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate.
What is the SMILES notation for ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
The canonical SMILES for ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate is CCOC(=O)C(C#N)CC[N+](=O)[O-].OCCO.
What is the InChIKey of ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
The InChIKey is SIMGRIPFSSAMPI-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H10N2O4.C2H6O2/c1-2-13-7(10)6(5-8)3-4-9(11)12;3-1-2-4/h6H,2-4H2,1H3;3-4H,1-2H2.
What are the key properties of ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate?
ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate has a molecular weight of 248.23 g/mol, XLogP of -0.67, 6 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for ethane-1,2-diol;ethyl 2-cyano-4-nitrobutanoate is sourced from PubChem (CID 88713626), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).