ethyl 4-nitrosocyclohexane-1-carboxylate

C9H15NO3 — CID 54056643

IUPACethyl 4-nitrosocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N=O)CC1
InChIInChI=1S/C9H15NO3/c1-2-13-9(11)7-3-5-8(10-12)6-4-7/h7-8H,2-6H2,1H3
InChIKeyLWSMQIPPXNGMRH-UHFFFAOYSA-N
MW185.22 g/mol
LogP1.87
Rot. Bonds3

About ethyl 4-nitrosocyclohexane-1-carboxylate

ethyl 4-nitrosocyclohexane-1-carboxylate (PubChem CID 54056643) has the molecular formula C9H15NO3 and a molecular weight of 185.22 g/mol. Its IUPAC name is ethyl 4-nitrosocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 4-nitrosocyclohexane-1-carboxylate
PubChem CID54056643
Molecular FormulaC9H15NO3
Molecular Weight185.22 g/mol
Exact Mass185.11
IUPAC Nameethyl 4-nitrosocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCC(N=O)CC1
InChIInChI=1S/C9H15NO3/c1-2-13-9(11)7-3-5-8(10-12)6-4-7/h7-8H,2-6H2,1H3
InChIKeyLWSMQIPPXNGMRH-UHFFFAOYSA-N
XLogP1.87
TPSA55.73 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500185.22
LogP ≤ 51.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Analyze ethyl 4-nitrosocyclohexane-1-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of ethyl 4-nitrosocyclohexane-1-carboxylate?
The IUPAC name of ethyl 4-nitrosocyclohexane-1-carboxylate (CID 54056643) is ethyl 4-nitrosocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 4-nitrosocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 4-nitrosocyclohexane-1-carboxylate is CCOC(=O)C1CCC(N=O)CC1.
What is the InChIKey of ethyl 4-nitrosocyclohexane-1-carboxylate?
The InChIKey is LWSMQIPPXNGMRH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO3/c1-2-13-9(11)7-3-5-8(10-12)6-4-7/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 4-nitrosocyclohexane-1-carboxylate?
ethyl 4-nitrosocyclohexane-1-carboxylate has a molecular weight of 185.22 g/mol, XLogP of 1.87, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 4-nitrosocyclohexane-1-carboxylate is sourced from PubChem (CID 54056643), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).