methyl 2-(3-nitrocyclohexyl)acetate

C9H15NO4 — CID 22713860

IUPACmethyl 2-(3-nitrocyclohexyl)acetate
SMILESCOC(=O)CC1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C9H15NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h7-8H,2-6H2,1H3
InChIKeyASKYQOLFUGFNER-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.38
Rot. Bonds3

About methyl 2-(3-nitrocyclohexyl)acetate

methyl 2-(3-nitrocyclohexyl)acetate (PubChem CID 22713860) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is methyl 2-(3-nitrocyclohexyl)acetate.

Molecular Properties

Compound Namemethyl 2-(3-nitrocyclohexyl)acetate
PubChem CID22713860
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namemethyl 2-(3-nitrocyclohexyl)acetate
SMILESCOC(=O)CC1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C9H15NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h7-8H,2-6H2,1H3
InChIKeyASKYQOLFUGFNER-UHFFFAOYSA-N
XLogP1.38
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500201.22
LogP ≤ 51.38
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

Ethyl 4-nitrocyclohexane-1-carboxylate
CID 121272464
Methyl 4-nitrocyclohexane-1-carboxylate
CID 121272517
Methyl 2,2-difluoro-2-(3-nitrocyclohexyl)acetate
CID 178861638
Methyl 2,5-difluoro-4-nitrocyclohexane-1-carboxylate
CID 178870363
4-nitrocyclohexane-1-carboxylic Acid
CID 5232125
Ethyl 4-(1-nitrocyclohexyl)butanoate
CID 14966727
2-(3-Nitrocyclohexyl)acetic acid
CID 17930698
2-(3-Nitrocyclohexyl)pentanoic acid
CID 21544046
Ethyl 2-(4-nitrocyclohexyl)acetate
CID 44228095
Ethyl 2-(3-nitrosocyclohexyl)acetate
CID 53672489
Methyl 2-(3-nitrosocyclohexyl)acetate
CID 53841309
Ethyl 4-nitrosocyclohexane-1-carboxylate
CID 54056643

Frequently Asked Questions

What is the IUPAC name of methyl 2-(3-nitrocyclohexyl)acetate?
The IUPAC name of methyl 2-(3-nitrocyclohexyl)acetate (CID 22713860) is methyl 2-(3-nitrocyclohexyl)acetate.
What is the SMILES notation for methyl 2-(3-nitrocyclohexyl)acetate?
The canonical SMILES for methyl 2-(3-nitrocyclohexyl)acetate is COC(=O)CC1CCCC([N+](=O)[O-])C1.
What is the InChIKey of methyl 2-(3-nitrocyclohexyl)acetate?
The InChIKey is ASKYQOLFUGFNER-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-14-9(11)6-7-3-2-4-8(5-7)10(12)13/h7-8H,2-6H2,1H3.
What are the key properties of methyl 2-(3-nitrocyclohexyl)acetate?
methyl 2-(3-nitrocyclohexyl)acetate has a molecular weight of 201.22 g/mol, XLogP of 1.38, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 2-(3-nitrocyclohexyl)acetate is sourced from PubChem (CID 22713860), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).