2-nitroethylidenecyclopropane

C5H7NO2 — CID 149232469

IUPAC2-nitroethylidenecyclopropane
SMILESO=[N+]([O-])CC=C1CC1
InChIInChI=1S/C5H7NO2/c7-6(8)4-3-5-1-2-5/h3H,1-2,4H2
InChIKeyXKOKKWLVKCHEAP-UHFFFAOYSA-N
MW113.12 g/mol
LogP0.98
Rot. Bonds2

About 2-nitroethylidenecyclopropane

2-nitroethylidenecyclopropane (PubChem CID 149232469) has the molecular formula C5H7NO2 and a molecular weight of 113.12 g/mol. Its IUPAC name is 2-nitroethylidenecyclopropane.

Molecular Properties

Compound Name2-nitroethylidenecyclopropane
PubChem CID149232469
Molecular FormulaC5H7NO2
Molecular Weight113.12 g/mol
Exact Mass113.05
IUPAC Name2-nitroethylidenecyclopropane
SMILESO=[N+]([O-])CC=C1CC1
InChIInChI=1S/C5H7NO2/c7-6(8)4-3-5-1-2-5/h3H,1-2,4H2
InChIKeyXKOKKWLVKCHEAP-UHFFFAOYSA-N
XLogP0.98
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds2
Heavy Atoms8
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500113.12
LogP ≤ 50.98
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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Related Compounds

trimethyl(4-nitrobut-2-enyl)silane
CID 134975408
1-ethyl-4-(nitromethylidene)cyclohexane
CID 165449323
but-1-ene;propylidenecyclopropane
CID 23054525
Ammonium calcium nitrate
CID 57348786
CID 20695325
CID 20695325
1-nitro(113C)ethane
CID 71309579
3-ethyl-5-nitropenta-1,3-diene
CID 135012788
alumane;titanium;nitrate;hydrochloride
CID 173363171
butan-2-ylidene(2-nitroethylidene)thorium
CID 163673114
3-(2-nitroethylselanyl)cyclohexan-1-one
CID 58884220
2-cyclobutylideneethanesulfonyl chloride
CID 115015795
ethyl (E)-4-nitrobut-2-enoate
CID 121272744

Frequently Asked Questions

What is the IUPAC name of 2-nitroethylidenecyclopropane?
The IUPAC name of 2-nitroethylidenecyclopropane (CID 149232469) is 2-nitroethylidenecyclopropane.
What is the SMILES notation for 2-nitroethylidenecyclopropane?
The canonical SMILES for 2-nitroethylidenecyclopropane is O=[N+]([O-])CC=C1CC1.
What is the InChIKey of 2-nitroethylidenecyclopropane?
The InChIKey is XKOKKWLVKCHEAP-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H7NO2/c7-6(8)4-3-5-1-2-5/h3H,1-2,4H2.
What are the key properties of 2-nitroethylidenecyclopropane?
2-nitroethylidenecyclopropane has a molecular weight of 113.12 g/mol, XLogP of 0.98, 2 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitroethylidenecyclopropane is sourced from PubChem (CID 149232469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).