6-nitrohex-3-enamide

C6H10N2O3 — CID 87108536

IUPAC6-nitrohex-3-enamide
SMILESNC(=O)CC=CCC[N+](=O)[O-]
InChIInChI=1S/C6H10N2O3/c7-6(9)4-2-1-3-5-8(10)11/h1-2H,3-5H2,(H2,7,9)
InChIKeyUMTBRIHHNYJDMQ-UHFFFAOYSA-N
MW158.16 g/mol
LogP0.08
Rot. Bonds5

About 6-nitrohex-3-enamide

6-nitrohex-3-enamide (PubChem CID 87108536) has the molecular formula C6H10N2O3 and a molecular weight of 158.16 g/mol. Its IUPAC name is 6-nitrohex-3-enamide.

Molecular Properties

Compound Name6-nitrohex-3-enamide
PubChem CID87108536
Molecular FormulaC6H10N2O3
Molecular Weight158.16 g/mol
Exact Mass158.07
IUPAC Name6-nitrohex-3-enamide
SMILESNC(=O)CC=CCC[N+](=O)[O-]
InChIInChI=1S/C6H10N2O3/c7-6(9)4-2-1-3-5-8(10)11/h1-2H,3-5H2,(H2,7,9)
InChIKeyUMTBRIHHNYJDMQ-UHFFFAOYSA-N
XLogP0.08
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500158.16
LogP ≤ 50.08
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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 6-nitrohex-3-enamide?
The IUPAC name of 6-nitrohex-3-enamide (CID 87108536) is 6-nitrohex-3-enamide.
What is the SMILES notation for 6-nitrohex-3-enamide?
The canonical SMILES for 6-nitrohex-3-enamide is NC(=O)CC=CCC[N+](=O)[O-].
What is the InChIKey of 6-nitrohex-3-enamide?
The InChIKey is UMTBRIHHNYJDMQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H10N2O3/c7-6(9)4-2-1-3-5-8(10)11/h1-2H,3-5H2,(H2,7,9).
What are the key properties of 6-nitrohex-3-enamide?
6-nitrohex-3-enamide has a molecular weight of 158.16 g/mol, XLogP of 0.08, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-nitrohex-3-enamide is sourced from PubChem (CID 87108536), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).