(E,5S)-5-(nitromethyl)hept-3-ene

C8H15NO2 — CID 15535853

IUPAC(E,5S)-5-(nitromethyl)hept-3-ene
SMILESCC/C=C/[C@H](CC)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO2/c1-3-5-6-8(4-2)7-9(10)11/h5-6,8H,3-4,7H2,1-2H3/b6-5+/t8-/m0/s1
InChIKeyPUVDLGAABXSNRC-GJIOHYHPSA-N
MW157.21 g/mol
LogP2.26
Rot. Bonds5

About (E,5S)-5-(nitromethyl)hept-3-ene

(E,5S)-5-(nitromethyl)hept-3-ene (PubChem CID 15535853) has the molecular formula C8H15NO2 and a molecular weight of 157.21 g/mol. Its IUPAC name is (E,5S)-5-(nitromethyl)hept-3-ene.

Molecular Properties

Compound Name(E,5S)-5-(nitromethyl)hept-3-ene
PubChem CID15535853
Molecular FormulaC8H15NO2
Molecular Weight157.21 g/mol
Exact Mass157.11
IUPAC Name(E,5S)-5-(nitromethyl)hept-3-ene
SMILESCC/C=C/[C@H](CC)C[N+](=O)[O-]
InChIInChI=1S/C8H15NO2/c1-3-5-6-8(4-2)7-9(10)11/h5-6,8H,3-4,7H2,1-2H3/b6-5+/t8-/m0/s1
InChIKeyPUVDLGAABXSNRC-GJIOHYHPSA-N
XLogP2.26
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms11
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500157.21
LogP ≤ 52.26
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 (E,5S)-5-(nitromethyl)hept-3-ene?
The IUPAC name of (E,5S)-5-(nitromethyl)hept-3-ene (CID 15535853) is (E,5S)-5-(nitromethyl)hept-3-ene.
What is the SMILES notation for (E,5S)-5-(nitromethyl)hept-3-ene?
The canonical SMILES for (E,5S)-5-(nitromethyl)hept-3-ene is CC/C=C/[C@H](CC)C[N+](=O)[O-].
What is the InChIKey of (E,5S)-5-(nitromethyl)hept-3-ene?
The InChIKey is PUVDLGAABXSNRC-GJIOHYHPSA-N. The full InChI is InChI=1S/C8H15NO2/c1-3-5-6-8(4-2)7-9(10)11/h5-6,8H,3-4,7H2,1-2H3/b6-5+/t8-/m0/s1.
What are the key properties of (E,5S)-5-(nitromethyl)hept-3-ene?
(E,5S)-5-(nitromethyl)hept-3-ene has a molecular weight of 157.21 g/mol, XLogP of 2.26, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (E,5S)-5-(nitromethyl)hept-3-ene is sourced from PubChem (CID 15535853), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).