ethyl 3-(1-nitrocyclohexyl)propanoate

C11H19NO4 — CID 12936817

IUPACethyl 3-(1-nitrocyclohexyl)propanoate
SMILESCCOC(=O)CCC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C11H19NO4/c1-2-16-10(13)6-9-11(12(14)15)7-4-3-5-8-11/h2-9H2,1H3
InChIKeyREQLKTXTFKPHQC-UHFFFAOYSA-N
MW229.28 g/mol
LogP2.31
Rot. Bonds5

About ethyl 3-(1-nitrocyclohexyl)propanoate

ethyl 3-(1-nitrocyclohexyl)propanoate (PubChem CID 12936817) has the molecular formula C11H19NO4 and a molecular weight of 229.28 g/mol. Its IUPAC name is ethyl 3-(1-nitrocyclohexyl)propanoate.

Molecular Properties

Compound Nameethyl 3-(1-nitrocyclohexyl)propanoate
PubChem CID12936817
Molecular FormulaC11H19NO4
Molecular Weight229.28 g/mol
Exact Mass229.13
IUPAC Nameethyl 3-(1-nitrocyclohexyl)propanoate
SMILESCCOC(=O)CCC1([N+](=O)[O-])CCCCC1
InChIInChI=1S/C11H19NO4/c1-2-16-10(13)6-9-11(12(14)15)7-4-3-5-8-11/h2-9H2,1H3
InChIKeyREQLKTXTFKPHQC-UHFFFAOYSA-N
XLogP2.31
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.28
LogP ≤ 52.31
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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 1-nitrocyclohexanepropionate
CID 144501
Dodecyl 4-methyl-4-nitrohexanoate
CID 4116636
3-(1-Nitrocyclohexyl)propanoic acid
CID 796598
(1-Nitromethylcyclohexyl)acetic acid ethyl ester
CID 11128083
Dimethyl 4-methyl-4-nitroheptanedioate
CID 12815099
Tetrahydro-3-(2-methyl-2-nitropropyl)-2H-pyran-2-one
CID 139389246
Dimethyl 3-Heptadecyl-3-nitropentane-1,5-dicarboxylate
CID 15500348
Cyclohexanepropanoic acid, 1-nitro-2-oxo-, ethyl ester
CID 11806838
Ethyl 4-methyl-4-nitroheptanoate
CID 13440003
Ethyl 4,6-dimethyl-4-nitroheptanoate
CID 13527988
Ethyl 3,7,11-trimethyl-4-nitrododecanoate
CID 14267000
Diethyl 2-(2-nitroethyl)heptanedioate
CID 15032724

Frequently Asked Questions

What is the IUPAC name of ethyl 3-(1-nitrocyclohexyl)propanoate?
The IUPAC name of ethyl 3-(1-nitrocyclohexyl)propanoate (CID 12936817) is ethyl 3-(1-nitrocyclohexyl)propanoate.
What is the SMILES notation for ethyl 3-(1-nitrocyclohexyl)propanoate?
The canonical SMILES for ethyl 3-(1-nitrocyclohexyl)propanoate is CCOC(=O)CCC1([N+](=O)[O-])CCCCC1.
What is the InChIKey of ethyl 3-(1-nitrocyclohexyl)propanoate?
The InChIKey is REQLKTXTFKPHQC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H19NO4/c1-2-16-10(13)6-9-11(12(14)15)7-4-3-5-8-11/h2-9H2,1H3.
What are the key properties of ethyl 3-(1-nitrocyclohexyl)propanoate?
ethyl 3-(1-nitrocyclohexyl)propanoate has a molecular weight of 229.28 g/mol, XLogP of 2.31, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-(1-nitrocyclohexyl)propanoate is sourced from PubChem (CID 12936817), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).