4-methyl-5-nitropent-1-ene

C6H11NO2 — CID 87723580

IUPAC4-methyl-5-nitropent-1-ene
SMILESC=CCC(C)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-4-6(2)5-7(8)9/h3,6H,1,4-5H2,2H3
InChIKeyAUYJEKKTXNIIKM-UHFFFAOYSA-N
MW129.16 g/mol
LogP1.48
Rot. Bonds4

About 4-methyl-5-nitropent-1-ene

4-methyl-5-nitropent-1-ene (PubChem CID 87723580) has the molecular formula C6H11NO2 and a molecular weight of 129.16 g/mol. Its IUPAC name is 4-methyl-5-nitropent-1-ene.

Molecular Properties

Compound Name4-methyl-5-nitropent-1-ene
PubChem CID87723580
Molecular FormulaC6H11NO2
Molecular Weight129.16 g/mol
Exact Mass129.08
IUPAC Name4-methyl-5-nitropent-1-ene
SMILESC=CCC(C)C[N+](=O)[O-]
InChIInChI=1S/C6H11NO2/c1-3-4-6(2)5-7(8)9/h3,6H,1,4-5H2,2H3
InChIKeyAUYJEKKTXNIIKM-UHFFFAOYSA-N
XLogP1.48
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms9
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500129.16
LogP ≤ 51.48
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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Frequently Asked Questions

What is the IUPAC name of 4-methyl-5-nitropent-1-ene?
The IUPAC name of 4-methyl-5-nitropent-1-ene (CID 87723580) is 4-methyl-5-nitropent-1-ene.
What is the SMILES notation for 4-methyl-5-nitropent-1-ene?
The canonical SMILES for 4-methyl-5-nitropent-1-ene is C=CCC(C)C[N+](=O)[O-].
What is the InChIKey of 4-methyl-5-nitropent-1-ene?
The InChIKey is AUYJEKKTXNIIKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C6H11NO2/c1-3-4-6(2)5-7(8)9/h3,6H,1,4-5H2,2H3.
What are the key properties of 4-methyl-5-nitropent-1-ene?
4-methyl-5-nitropent-1-ene has a molecular weight of 129.16 g/mol, XLogP of 1.48, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-methyl-5-nitropent-1-ene is sourced from PubChem (CID 87723580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).