1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene

C12H11NO3 — CID 11195307

IUPAC1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(CC=C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO3/c1-3-6-10-7-5-8-11(13(14)15)12(10)16-9-4-2/h2-3,5,7-8H,1,6,9H2
InChIKeyDMMLZDUOZCNLFS-UHFFFAOYSA-N
MW217.22 g/mol
LogP2.34
Rot. Bonds5

About 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene

1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene (PubChem CID 11195307) has the molecular formula C12H11NO3 and a molecular weight of 217.22 g/mol. Its IUPAC name is 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene.

Molecular Properties

Compound Name1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene
PubChem CID11195307
Molecular FormulaC12H11NO3
Molecular Weight217.22 g/mol
Exact Mass217.07
IUPAC Name1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene
SMILESC#CCOc1c(CC=C)cccc1[N+](=O)[O-]
InChIInChI=1S/C12H11NO3/c1-3-6-10-7-5-8-11(13(14)15)12(10)16-9-4-2/h2-3,5,7-8H,1,6,9H2
InChIKeyDMMLZDUOZCNLFS-UHFFFAOYSA-N
XLogP2.34
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.22
LogP ≤ 52.34
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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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene?
The IUPAC name of 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene (CID 11195307) is 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene.
What is the SMILES notation for 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene?
The canonical SMILES for 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene is C#CCOc1c(CC=C)cccc1[N+](=O)[O-].
What is the InChIKey of 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene?
The InChIKey is DMMLZDUOZCNLFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H11NO3/c1-3-6-10-7-5-8-11(13(14)15)12(10)16-9-4-2/h2-3,5,7-8H,1,6,9H2.
What are the key properties of 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene?
1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene has a molecular weight of 217.22 g/mol, XLogP of 2.34, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-3-prop-2-enyl-2-prop-2-ynoxybenzene is sourced from PubChem (CID 11195307), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).