1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene

C15H17NO3 — CID 101446103

IUPAC1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene
SMILESC#CCOc1ccccc1C(CCC=C)C[N+](=O)[O-]
InChIInChI=1S/C15H17NO3/c1-3-5-8-13(12-16(17)18)14-9-6-7-10-15(14)19-11-4-2/h2-3,6-7,9-10,13H,1,5,8,11-12H2
InChIKeyOVYSMBSQKVYFNJ-UHFFFAOYSA-N
MW259.30 g/mol
LogP3.03
Rot. Bonds8

About 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene

1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene (PubChem CID 101446103) has the molecular formula C15H17NO3 and a molecular weight of 259.30 g/mol. Its IUPAC name is 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene
PubChem CID101446103
Molecular FormulaC15H17NO3
Molecular Weight259.30 g/mol
Exact Mass259.12
IUPAC Name1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene
SMILESC#CCOc1ccccc1C(CCC=C)C[N+](=O)[O-]
InChIInChI=1S/C15H17NO3/c1-3-5-8-13(12-16(17)18)14-9-6-7-10-15(14)19-11-4-2/h2-3,6-7,9-10,13H,1,5,8,11-12H2
InChIKeyOVYSMBSQKVYFNJ-UHFFFAOYSA-N
XLogP3.03
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.30
LogP ≤ 53.03
H-Bond Donors ≤ 50
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene?
The IUPAC name of 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene (CID 101446103) is 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene.
What is the SMILES notation for 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene?
The canonical SMILES for 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene is C#CCOc1ccccc1C(CCC=C)C[N+](=O)[O-].
What is the InChIKey of 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene?
The InChIKey is OVYSMBSQKVYFNJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H17NO3/c1-3-5-8-13(12-16(17)18)14-9-6-7-10-15(14)19-11-4-2/h2-3,6-7,9-10,13H,1,5,8,11-12H2.
What are the key properties of 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene?
1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene has a molecular weight of 259.30 g/mol, XLogP of 3.03, 8 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1-nitrohex-5-en-2-yl)-2-prop-2-ynoxybenzene is sourced from PubChem (CID 101446103), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).