methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate

C13H21NO4 — CID 91588725

IUPACmethyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C2([N+](=O)[O-])CCCC2)C1
InChIInChI=1S/C13H21NO4/c1-18-12(15)10-5-4-6-11(9-10)13(14(16)17)7-2-3-8-13/h10-11H,2-9H2,1H3
InChIKeyODXVZCNYEYXOFT-UHFFFAOYSA-N
MW255.31 g/mol
LogP2.56
Rot. Bonds3

About methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate

methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate (PubChem CID 91588725) has the molecular formula C13H21NO4 and a molecular weight of 255.31 g/mol. Its IUPAC name is methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate.

Molecular Properties

Compound Namemethyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate
PubChem CID91588725
Molecular FormulaC13H21NO4
Molecular Weight255.31 g/mol
Exact Mass255.15
IUPAC Namemethyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate
SMILESCOC(=O)C1CCCC(C2([N+](=O)[O-])CCCC2)C1
InChIInChI=1S/C13H21NO4/c1-18-12(15)10-5-4-6-11(9-10)13(14(16)17)7-2-3-8-13/h10-11H,2-9H2,1H3
InChIKeyODXVZCNYEYXOFT-UHFFFAOYSA-N
XLogP2.56
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500255.31
LogP ≤ 52.56
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

trans-dimethyl (1R,3R)-cyclohexane-1,3-dicarboxylate
CID 83819230
dimethyl cycloheptane-1,4-dicarboxylate
CID 139878536
methyl 9,9-dimethoxybicyclo[3.3.1]nonane-3-carboxylate
CID 90810756
cis-dimethyl (1R,3S)-cyclopentane-1,3-dicarboxylate
CID 642990
methyl cyclobutanecarboxylate;hydrate
CID 175300594
cis-methyl (1R,3S)-3-methylcyclohexane-1-carboxylate
CID 91799283
methyl (1S)-3-methylcyclohexane-1-carboxylate
CID 89338226
cis-methyl (1S,3R)-3-hydroxycyclohexane-1-carboxylate
CID 58952956
methyl 3-methoxycyclohexane-1-carboxylate
CID 22933793
methyl 3-hydroxycyclohexane-1-carboxylate;hydrate
CID 172848258
trans-methyl (1S,3S)-3-sulfanylcyclohexane-1-carboxylate
CID 159774506
methyl (1S,3R,4R)-3-methoxy-4-nitrooxycyclohexane-1-carboxylate
CID 46220209

Frequently Asked Questions

What is the IUPAC name of methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate?
The IUPAC name of methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate (CID 91588725) is methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate.
What is the SMILES notation for methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate?
The canonical SMILES for methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate is COC(=O)C1CCCC(C2([N+](=O)[O-])CCCC2)C1.
What is the InChIKey of methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate?
The InChIKey is ODXVZCNYEYXOFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H21NO4/c1-18-12(15)10-5-4-6-11(9-10)13(14(16)17)7-2-3-8-13/h10-11H,2-9H2,1H3.
What are the key properties of methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate?
methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate has a molecular weight of 255.31 g/mol, XLogP of 2.56, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 3-(1-nitrocyclopentyl)cyclohexane-1-carboxylate is sourced from PubChem (CID 91588725), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).