3-(nitromethyl)cyclopentene

C6H9NO2 — CID 12848622

IUPAC3-(nitromethyl)cyclopentene
SMILESO=[N+]([O-])CC1C=CCC1
InChIInChI=1S/C6H9NO2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2
InChIKeyCMERSGHKLLHOHS-UHFFFAOYSA-N
MW127.14 g/mol
LogP1.23
Rot. Bonds2

About 3-(nitromethyl)cyclopentene

3-(nitromethyl)cyclopentene (PubChem CID 12848622) has the molecular formula C6H9NO2 and a molecular weight of 127.14 g/mol. Its IUPAC name is 3-(nitromethyl)cyclopentene.

Molecular Properties

Compound Name3-(nitromethyl)cyclopentene
PubChem CID12848622
Molecular FormulaC6H9NO2
Molecular Weight127.14 g/mol
Exact Mass127.06
IUPAC Name3-(nitromethyl)cyclopentene
SMILESO=[N+]([O-])CC1C=CCC1
InChIInChI=1S/C6H9NO2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2
InChIKeyCMERSGHKLLHOHS-UHFFFAOYSA-N
XLogP1.23
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500127.14
LogP ≤ 51.23
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 3-(nitromethyl)cyclopentene?
The IUPAC name of 3-(nitromethyl)cyclopentene (CID 12848622) is 3-(nitromethyl)cyclopentene.
What is the SMILES notation for 3-(nitromethyl)cyclopentene?
The canonical SMILES for 3-(nitromethyl)cyclopentene is O=[N+]([O-])CC1C=CCC1.
What is the InChIKey of 3-(nitromethyl)cyclopentene?
The InChIKey is CMERSGHKLLHOHS-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9NO2/c8-7(9)5-6-3-1-2-4-6/h1,3,6H,2,4-5H2.
What are the key properties of 3-(nitromethyl)cyclopentene?
3-(nitromethyl)cyclopentene has a molecular weight of 127.14 g/mol, XLogP of 1.23, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(nitromethyl)cyclopentene is sourced from PubChem (CID 12848622), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).