nitro 2-cycloheptylacetate

C9H15NO4 — CID 175609649

IUPACnitro 2-cycloheptylacetate
SMILESO=C(CC1CCCCCC1)O[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c11-9(14-10(12)13)7-8-5-3-1-2-4-6-8/h8H,1-7H2
InChIKeyGGIGODMUIDRTBU-UHFFFAOYSA-N
MW201.22 g/mol
LogP2.08
Rot. Bonds3

About nitro 2-cycloheptylacetate

nitro 2-cycloheptylacetate (PubChem CID 175609649) has the molecular formula C9H15NO4 and a molecular weight of 201.22 g/mol. Its IUPAC name is nitro 2-cycloheptylacetate.

Molecular Properties

Compound Namenitro 2-cycloheptylacetate
PubChem CID175609649
Molecular FormulaC9H15NO4
Molecular Weight201.22 g/mol
Exact Mass201.10
IUPAC Namenitro 2-cycloheptylacetate
SMILESO=C(CC1CCCCCC1)O[N+](=O)[O-]
InChIInChI=1S/C9H15NO4/c11-9(14-10(12)13)7-8-5-3-1-2-4-6-8/h8H,1-7H2
InChIKeyGGIGODMUIDRTBU-UHFFFAOYSA-N
XLogP2.08
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 ≤ 52.08
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

cyclopentyl 2-cyclohexylacetate;hydrochloride
CID 174567498
methyl 2-cyclopentylacetate;hydrochloride
CID 174509285
3-cyclohexyl-2-oxopropanoic acid
CID 160850076
[4-[(2-cyclohexylacetyl)oxymethoxy]cyclohexyl]oxymethyl 2-cyclohexylacetate
CID 153456033
prop-1-en-2-yl 2-cyclohexylacetate
CID 57350090
cyanomethyl 2-cyclohexylacetate
CID 101408563
2-cyclohexylethyl nitrate
CID 57206910
(2-cyclohexylacetyl)oxymethyl 2-methylpropanoate
CID 121486100
ethyl acetate;ethyl 2-cyclohexylacetate
CID 66912131
2-[2-[2-(2-cyclohexylacetyl)oxyethoxy]cyclohexyl]oxyethyl 2-cyclohexylacetate
CID 153456013
2-cyclodecylacetamide
CID 150110792
1-cyclohexadecylpropan-2-one
CID 175123721

Frequently Asked Questions

What is the IUPAC name of nitro 2-cycloheptylacetate?
The IUPAC name of nitro 2-cycloheptylacetate (CID 175609649) is nitro 2-cycloheptylacetate.
What is the SMILES notation for nitro 2-cycloheptylacetate?
The canonical SMILES for nitro 2-cycloheptylacetate is O=C(CC1CCCCCC1)O[N+](=O)[O-].
What is the InChIKey of nitro 2-cycloheptylacetate?
The InChIKey is GGIGODMUIDRTBU-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H15NO4/c11-9(14-10(12)13)7-8-5-3-1-2-4-6-8/h8H,1-7H2.
What are the key properties of nitro 2-cycloheptylacetate?
nitro 2-cycloheptylacetate has a molecular weight of 201.22 g/mol, XLogP of 2.08, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for nitro 2-cycloheptylacetate is sourced from PubChem (CID 175609649), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).