ethane;2-(nitromethylidene)pyrrole

C7H10N2O2 — CID 174852044

IUPACethane;2-(nitromethylidene)pyrrole
SMILESCC.O=[N+]([O-])C=C1C=CC=N1
InChIInChI=1S/C5H4N2O2.C2H6/c8-7(9)4-5-2-1-3-6-5;1-2/h1-4H;1-2H3
InChIKeyWWVKFPDEFVCPRZ-UHFFFAOYSA-N
MW154.17 g/mol
LogP1.77
Rot. Bonds1

About ethane;2-(nitromethylidene)pyrrole

ethane;2-(nitromethylidene)pyrrole (PubChem CID 174852044) has the molecular formula C7H10N2O2 and a molecular weight of 154.17 g/mol. Its IUPAC name is ethane;2-(nitromethylidene)pyrrole.

Molecular Properties

Compound Nameethane;2-(nitromethylidene)pyrrole
PubChem CID174852044
Molecular FormulaC7H10N2O2
Molecular Weight154.17 g/mol
Exact Mass154.07
IUPAC Nameethane;2-(nitromethylidene)pyrrole
SMILESCC.O=[N+]([O-])C=C1C=CC=N1
InChIInChI=1S/C5H4N2O2.C2H6/c8-7(9)4-5-2-1-3-6-5;1-2/h1-4H;1-2H3
InChIKeyWWVKFPDEFVCPRZ-UHFFFAOYSA-N
XLogP1.77
TPSA55.50 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500154.17
LogP ≤ 51.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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 ethane;2-(nitromethylidene)pyrrole?
The IUPAC name of ethane;2-(nitromethylidene)pyrrole (CID 174852044) is ethane;2-(nitromethylidene)pyrrole.
What is the SMILES notation for ethane;2-(nitromethylidene)pyrrole?
The canonical SMILES for ethane;2-(nitromethylidene)pyrrole is CC.O=[N+]([O-])C=C1C=CC=N1.
What is the InChIKey of ethane;2-(nitromethylidene)pyrrole?
The InChIKey is WWVKFPDEFVCPRZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C5H4N2O2.C2H6/c8-7(9)4-5-2-1-3-6-5;1-2/h1-4H;1-2H3.
What are the key properties of ethane;2-(nitromethylidene)pyrrole?
ethane;2-(nitromethylidene)pyrrole has a molecular weight of 154.17 g/mol, XLogP of 1.77, 1 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-(nitromethylidene)pyrrole is sourced from PubChem (CID 174852044), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).