nitromethylcycloheptane

C8H15NO2 — CID 15584171

IUPACnitromethylcycloheptane
SMILESO=[N+]([O-])CC1CCCCCC1
InChIInChI=1S/C8H15NO2/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7H2
InChIKeyJBGAUEXKEXCFOQ-UHFFFAOYSA-N
MW157.21 g/mol
LogP2.23
Rot. Bonds2

About nitromethylcycloheptane

nitromethylcycloheptane (PubChem CID 15584171) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is nitromethylcycloheptane.

Molecular Properties

Compound Namenitromethylcycloheptane
PubChem CID15584171
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Namenitromethylcycloheptane
SMILESO=[N+]([O-])CC1CCCCCC1
InChIInChI=1S/C8H15NO2/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7H2
InChIKeyJBGAUEXKEXCFOQ-UHFFFAOYSA-N
XLogP2.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

(3aR,7aS)-2-(nitromethyl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indene
CID 154519698
2-nitroethylcyclohexane
CID 11126523
1-methyl-4-(nitromethyl)piperidine
CID 82415768
1,2,3,4,4a,5,6,7,8,8a-decahydronaphthalene;1-nitroethane
CID 67698310
ethane;3-(nitromethyl)cyclohexan-1-one
CID 176671768
2-(nitromethyl)azepane
CID 70628611
2-cyclohexylethyl nitrate
CID 57206910
(3S)-3-(nitromethyl)thiolane 1,1-dioxide
CID 7298984
2-nitroethylsulfanylcyclohexane
CID 125480216
nitro 2-cycloheptylacetate
CID 175609649
N-(2-cyclohexylethyl)-1-nitropropan-2-imine
CID 90831723
2-[2-(nitromethyl)cyclohexyl]acetonitrile
CID 69423870

Frequently Asked Questions

What is the IUPAC name of nitromethylcycloheptane?
The IUPAC name of nitromethylcycloheptane (CID 15584171) is nitromethylcycloheptane.
What is the SMILES notation for nitromethylcycloheptane?
The canonical SMILES for nitromethylcycloheptane is O=[N+]([O-])CC1CCCCCC1.
What is the InChIKey of nitromethylcycloheptane?
The InChIKey is JBGAUEXKEXCFOQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H15NO2/c10-9(11)7-8-5-3-1-2-4-6-8/h8H,1-7H2.
What are the key properties of nitromethylcycloheptane?
nitromethylcycloheptane has a molecular weight of 157.21 g/mol, XLogP of 2.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for nitromethylcycloheptane is sourced from PubChem (CID 15584171), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).