1-nitro(113C)ethane

C2H5NO2 — CID 71309579

IUPAC1-nitro(113C)ethane
SMILESC[13CH2][N+](=O)[O-]
InChIInChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3/i2+1
InChIKeyMCSAJNNLRCFZED-VQEHIDDOSA-N
MW76.06 g/mol
LogP0.28
Rot. Bonds1

About 1-nitro(113C)ethane

1-nitro(113C)ethane (PubChem CID 71309579) has the molecular formula C2H5NO2 and a molecular weight of 76.06 g/mol. Its IUPAC name is 1-nitro(113C)ethane.

Molecular Properties

Compound Name1-nitro(113C)ethane
PubChem CID71309579
Molecular FormulaC2H5NO2
Molecular Weight76.06 g/mol
Exact Mass76.04
IUPAC Name1-nitro(113C)ethane
SMILESC[13CH2][N+](=O)[O-]
InChIInChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3/i2+1
InChIKeyMCSAJNNLRCFZED-VQEHIDDOSA-N
XLogP0.28
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds1
Heavy Atoms5
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 50076.06
LogP ≤ 50.28
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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Frequently Asked Questions

What is the IUPAC name of 1-nitro(113C)ethane?
The IUPAC name of 1-nitro(113C)ethane (CID 71309579) is 1-nitro(113C)ethane.
What is the SMILES notation for 1-nitro(113C)ethane?
The canonical SMILES for 1-nitro(113C)ethane is C[13CH2][N+](=O)[O-].
What is the InChIKey of 1-nitro(113C)ethane?
The InChIKey is MCSAJNNLRCFZED-VQEHIDDOSA-N. The full InChI is InChI=1S/C2H5NO2/c1-2-3(4)5/h2H2,1H3/i2+1.
What are the key properties of 1-nitro(113C)ethane?
1-nitro(113C)ethane has a molecular weight of 76.06 g/mol, XLogP of 0.28, 1 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro(113C)ethane is sourced from PubChem (CID 71309579), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).