anisole;2-nitroprop-1-ene

C10H13NO3 — CID 174270920

IUPACanisole;2-nitroprop-1-ene
SMILESC=C(C)[N+](=O)[O-].COc1ccccc1
InChIInChI=1S/C7H8O.C3H5NO2/c1-8-7-5-3-2-4-6-7;1-3(2)4(5)6/h2-6H,1H3;1H2,2H3
InChIKeyZMJRITBPGUSNMA-UHFFFAOYSA-N
MW195.22 g/mol
LogP2.49
Rot. Bonds2

About anisole;2-nitroprop-1-ene

anisole;2-nitroprop-1-ene (PubChem CID 174270920) has the molecular formula C10H13NO3 and a molecular weight of 195.22 g/mol. Its IUPAC name is anisole;2-nitroprop-1-ene.

Molecular Properties

Compound Nameanisole;2-nitroprop-1-ene
PubChem CID174270920
Molecular FormulaC10H13NO3
Molecular Weight195.22 g/mol
Exact Mass195.09
IUPAC Nameanisole;2-nitroprop-1-ene
SMILESC=C(C)[N+](=O)[O-].COc1ccccc1
InChIInChI=1S/C7H8O.C3H5NO2/c1-8-7-5-3-2-4-6-7;1-3(2)4(5)6/h2-6H,1H3;1H2,2H3
InChIKeyZMJRITBPGUSNMA-UHFFFAOYSA-N
XLogP2.49
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500195.22
LogP ≤ 52.49
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'}

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Frequently Asked Questions

What is the IUPAC name of anisole;2-nitroprop-1-ene?
The IUPAC name of anisole;2-nitroprop-1-ene (CID 174270920) is anisole;2-nitroprop-1-ene.
What is the SMILES notation for anisole;2-nitroprop-1-ene?
The canonical SMILES for anisole;2-nitroprop-1-ene is C=C(C)[N+](=O)[O-].COc1ccccc1.
What is the InChIKey of anisole;2-nitroprop-1-ene?
The InChIKey is ZMJRITBPGUSNMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H8O.C3H5NO2/c1-8-7-5-3-2-4-6-7;1-3(2)4(5)6/h2-6H,1H3;1H2,2H3.
What are the key properties of anisole;2-nitroprop-1-ene?
anisole;2-nitroprop-1-ene has a molecular weight of 195.22 g/mol, XLogP of 2.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for anisole;2-nitroprop-1-ene is sourced from PubChem (CID 174270920), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).