2-(3-nitropropylidene)propanediamide

C6H9N3O4 — CID 18632627

IUPAC2-(3-nitropropylidene)propanediamide
SMILESNC(=O)C(=CCC[N+](=O)[O-])C(N)=O
InChIInChI=1S/C6H9N3O4/c7-5(10)4(6(8)11)2-1-3-9(12)13/h2H,1,3H2,(H2,7,10)(H2,8,11)
InChIKeyGWWOVLKOZINXNH-UHFFFAOYSA-N
MW187.16 g/mol
LogP-1.45
Rot. Bonds5

About 2-(3-nitropropylidene)propanediamide

2-(3-nitropropylidene)propanediamide (PubChem CID 18632627) has the molecular formula C6H9N3O4 and a molecular weight of 187.16 g/mol. Its IUPAC name is 2-(3-nitropropylidene)propanediamide.

Molecular Properties

Compound Name2-(3-nitropropylidene)propanediamide
PubChem CID18632627
Molecular FormulaC6H9N3O4
Molecular Weight187.16 g/mol
Exact Mass187.06
IUPAC Name2-(3-nitropropylidene)propanediamide
SMILESNC(=O)C(=CCC[N+](=O)[O-])C(N)=O
InChIInChI=1S/C6H9N3O4/c7-5(10)4(6(8)11)2-1-3-9(12)13/h2H,1,3H2,(H2,7,10)(H2,8,11)
InChIKeyGWWOVLKOZINXNH-UHFFFAOYSA-N
XLogP-1.45
TPSA129.32 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500187.16
LogP ≤ 5-1.45
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_4', '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 2-(3-nitropropylidene)propanediamide?
The IUPAC name of 2-(3-nitropropylidene)propanediamide (CID 18632627) is 2-(3-nitropropylidene)propanediamide.
What is the SMILES notation for 2-(3-nitropropylidene)propanediamide?
The canonical SMILES for 2-(3-nitropropylidene)propanediamide is NC(=O)C(=CCC[N+](=O)[O-])C(N)=O.
What is the InChIKey of 2-(3-nitropropylidene)propanediamide?
The InChIKey is GWWOVLKOZINXNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H9N3O4/c7-5(10)4(6(8)11)2-1-3-9(12)13/h2H,1,3H2,(H2,7,10)(H2,8,11).
What are the key properties of 2-(3-nitropropylidene)propanediamide?
2-(3-nitropropylidene)propanediamide has a molecular weight of 187.16 g/mol, XLogP of -1.45, 5 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(3-nitropropylidene)propanediamide is sourced from PubChem (CID 18632627), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).