1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene

C11H9NO3 — CID 2716784

IUPAC1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO3/c1-2-9-15-11-5-3-10(4-6-11)7-8-12(13)14/h1,3-8H,9H2/b8-7+
InChIKeyVPSGWNSHLGZFII-BQYQJAHWSA-N
MW203.20 g/mol
LogP1.95
Rot. Bonds4

About 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene

1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene (PubChem CID 2716784) has the molecular formula C11H9NO3 and a molecular weight of 203.20 g/mol. Its IUPAC name is 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene
PubChem CID2716784
Molecular FormulaC11H9NO3
Molecular Weight203.20 g/mol
Exact Mass203.06
IUPAC Name1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene
SMILESC#CCOc1ccc(/C=C/[N+](=O)[O-])cc1
InChIInChI=1S/C11H9NO3/c1-2-9-15-11-5-3-10(4-6-11)7-8-12(13)14/h1,3-8H,9H2/b8-7+
InChIKeyVPSGWNSHLGZFII-BQYQJAHWSA-N
XLogP1.95
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500203.20
LogP ≤ 51.95
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene?
The IUPAC name of 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene (CID 2716784) is 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene.
What is the SMILES notation for 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene?
The canonical SMILES for 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene is C#CCOc1ccc(/C=C/[N+](=O)[O-])cc1.
What is the InChIKey of 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene?
The InChIKey is VPSGWNSHLGZFII-BQYQJAHWSA-N. The full InChI is InChI=1S/C11H9NO3/c1-2-9-15-11-5-3-10(4-6-11)7-8-12(13)14/h1,3-8H,9H2/b8-7+.
What are the key properties of 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene?
1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene has a molecular weight of 203.20 g/mol, XLogP of 1.95, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(E)-2-nitroethenyl]-4-prop-2-ynoxybenzene is sourced from PubChem (CID 2716784), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).