ethyl 3-nitrocyclohexane-1-carboxylate

C9H15NO4 — CID 121272582

IUPACethyl 3-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C9H15NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h7-8H,2-6H2,1H3
InChIKeyAYFHEXDUAYEIMZ-UHFFFAOYSA-N
MW201.22 g/mol
LogP1.38
Rot. Bonds3

About ethyl 3-nitrocyclohexane-1-carboxylate

ethyl 3-nitrocyclohexane-1-carboxylate (PubChem CID 121272582) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is ethyl 3-nitrocyclohexane-1-carboxylate.

Molecular Properties

Compound Nameethyl 3-nitrocyclohexane-1-carboxylate
PubChem CID121272582
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Nameethyl 3-nitrocyclohexane-1-carboxylate
SMILESCCOC(=O)C1CCCC([N+](=O)[O-])C1
InChIInChI=1S/C9H15NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h7-8H,2-6H2,1H3
InChIKeyAYFHEXDUAYEIMZ-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 7-nitrocyclooct-4-yne-1-carboxylate
CID 121272475
1-O-ethyl 3-O-methyl cyclohexane-1,3-dicarboxylate
CID 66983859
diethyl cyclopentane-1,3-dicarboxylate
CID 66930159
ethyl cyclobutanecarboxylate;formic acid
CID 158508137
ethyl cyclohexanecarboxylate;hydrochloride
CID 68985516
ethyl 4-(4-ethoxycarbonylcyclohexyl)cyclohexane-1-carboxylate
CID 126501888
ethyl 3-(trifluoromethoxy)cyclohexane-1-carboxylate
CID 137347095
ethyl (1S,3S,6R)-7-oxabicyclo[4.1.0]heptane-3-carboxylate
CID 57416186
ethyl 3,4-dihydroxycyclohexane-1-carboxylate
CID 134861534
trans-ethyl (1S,3S)-3-ethoxycyclopentane-1-carboxylate
CID 125113083
trans-ethyl (1R,3R)-3-ethoxycyclopentane-1-carboxylate
CID 125113084
azane;ethyl cyclopropanecarboxylate;hydrochloride
CID 174491802

Frequently Asked Questions

What is the IUPAC name of ethyl 3-nitrocyclohexane-1-carboxylate?
The IUPAC name of ethyl 3-nitrocyclohexane-1-carboxylate (CID 121272582) is ethyl 3-nitrocyclohexane-1-carboxylate.
What is the SMILES notation for ethyl 3-nitrocyclohexane-1-carboxylate?
The canonical SMILES for ethyl 3-nitrocyclohexane-1-carboxylate is CCOC(=O)C1CCCC([N+](=O)[O-])C1.
What is the InChIKey of ethyl 3-nitrocyclohexane-1-carboxylate?
The InChIKey is AYFHEXDUAYEIMZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c1-2-14-9(11)7-4-3-5-8(6-7)10(12)13/h7-8H,2-6H2,1H3.
What are the key properties of ethyl 3-nitrocyclohexane-1-carboxylate?
ethyl 3-nitrocyclohexane-1-carboxylate 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 ethyl 3-nitrocyclohexane-1-carboxylate is sourced from PubChem (CID 121272582), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).