methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate

C17H26N2O5 — CID 10088503

IUPACmethyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate
SMILESCOC(=O)C(C#N)C1(C[N+](=O)[O-])CCCCCCCCCCC1=O
InChIInChI=1S/C17H26N2O5/c1-24-16(21)14(12-18)17(13-19(22)23)11-9-7-5-3-2-4-6-8-10-15(17)20/h14H,2-11,13H2,1H3
InChIKeySVOVUIYDXGNJDN-UHFFFAOYSA-N
MW338.40 g/mol
LogP3.05
Rot. Bonds4

About methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate

methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate (PubChem CID 10088503) has the molecular formula C17H26N2O5 and a molecular weight of 338.40 g/mol. Its IUPAC name is methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate.

Molecular Properties

Compound Namemethyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate
PubChem CID10088503
Molecular FormulaC17H26N2O5
Molecular Weight338.40 g/mol
Exact Mass338.18
IUPAC Namemethyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate
SMILESCOC(=O)C(C#N)C1(C[N+](=O)[O-])CCCCCCCCCCC1=O
InChIInChI=1S/C17H26N2O5/c1-24-16(21)14(12-18)17(13-19(22)23)11-9-7-5-3-2-4-6-8-10-15(17)20/h14H,2-11,13H2,1H3
InChIKeySVOVUIYDXGNJDN-UHFFFAOYSA-N
XLogP3.05
TPSA110.30 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500338.40
LogP ≤ 53.05
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

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

methyl 2-oxo-1-prop-2-ynylcycloheptane-1-carboxylate
CID 121003047
2-nitro-2-(3-oxobutan-2-yl)cyclododecan-1-one
CID 141153284
methyl 2-amino-2-(1-methylcycloheptyl)acetate
CID 130949608
2-nitro-2-(3-oxobutyl)cycloheptan-1-one
CID 11436099
(Z)-3-[(1S)-1-nitro-2-oxocyclooctyl]prop-2-enal
CID 124673067
ethyl 2-cyano-2-[1-(4-methoxyphenyl)cyclohexyl]acetate
CID 66666907
ethyl 3-(1-nitro-2-oxocyclohexyl)propanoate
CID 11806838
2-(3-hydroxybutyl)-2-nitrocyclooctan-1-one
CID 12857443
2-cyano-2-(1-methylcyclohexyl)acetic acid
CID 12673904
ethyl 1-ethyl-2-oxocyclododecane-1-carboxylate
CID 12013534
ethyl 1-ethyl-2-oxocycloheptane-1-carboxylate
CID 15074127
methyl 2-[(1-cyanocyclobutanecarbonyl)amino]propanoate
CID 80599690

Frequently Asked Questions

What is the IUPAC name of methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate?
The IUPAC name of methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate (CID 10088503) is methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate.
What is the SMILES notation for methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate?
The canonical SMILES for methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate is COC(=O)C(C#N)C1(C[N+](=O)[O-])CCCCCCCCCCC1=O.
What is the InChIKey of methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate?
The InChIKey is SVOVUIYDXGNJDN-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H26N2O5/c1-24-16(21)14(12-18)17(13-19(22)23)11-9-7-5-3-2-4-6-8-10-15(17)20/h14H,2-11,13H2,1H3.
What are the key properties of methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate?
methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate has a molecular weight of 338.40 g/mol, XLogP of 3.05, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-cyano-2-[1-(nitromethyl)-2-oxocyclododecyl]acetate is sourced from PubChem (CID 10088503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).