[(E)-3-nitroprop-2-enoxy]methylbenzene

C10H11NO3 — CID 10241689

IUPAC[(E)-3-nitroprop-2-enoxy]methylbenzene
SMILESO=[N+]([O-])/C=C/COCc1ccccc1
InChIInChI=1S/C10H11NO3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+
InChIKeySHWBLDVEOSVNNZ-QPJJXVBHSA-N
MW193.20 g/mol
LogP1.99
Rot. Bonds5

About [(E)-3-nitroprop-2-enoxy]methylbenzene

[(E)-3-nitroprop-2-enoxy]methylbenzene (PubChem CID 10241689) has the molecular formula C10H11NO3 and a molecular weight of 193.20 g/mol. Its IUPAC name is [(E)-3-nitroprop-2-enoxy]methylbenzene.

Molecular Properties

Compound Name[(E)-3-nitroprop-2-enoxy]methylbenzene
PubChem CID10241689
Molecular FormulaC10H11NO3
Molecular Weight193.20 g/mol
Exact Mass193.07
IUPAC Name[(E)-3-nitroprop-2-enoxy]methylbenzene
SMILESO=[N+]([O-])/C=C/COCc1ccccc1
InChIInChI=1S/C10H11NO3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+
InChIKeySHWBLDVEOSVNNZ-QPJJXVBHSA-N
XLogP1.99
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500193.20
LogP ≤ 51.99
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

Benzyl 2-nitroacetate
CID 321455
Benzene, [(2-nitroethoxy)methyl]-
CID 10678963
Ethane, 1-benzyloxy-2,2-dinitro-
CID 171384639
1-(3,3-Dimethyl-1-nitrobutan-2-yl)oxyethylbenzene
CID 10824644
[(E)-3-isocyanoprop-2-enoxy]methylbenzene
CID 10986760
[(E)-3-isocyano-2-methylprop-2-enoxy]methylbenzene
CID 15327459
benzyl (E)-3-nitroprop-2-enoate
CID 13682256
[Methoxy(nitroso)methyl]benzene
CID 53642879
Phenyldinitromethoxymethane
CID 54503629
2-Nitrosoethoxymethylbenzene
CID 90755443
Benzyl formhydroximate
CID 134694398
[(2R)-1-nitropropan-2-yl]oxymethylbenzene
CID 134994158

Frequently Asked Questions

What is the IUPAC name of [(E)-3-nitroprop-2-enoxy]methylbenzene?
The IUPAC name of [(E)-3-nitroprop-2-enoxy]methylbenzene (CID 10241689) is [(E)-3-nitroprop-2-enoxy]methylbenzene.
What is the SMILES notation for [(E)-3-nitroprop-2-enoxy]methylbenzene?
The canonical SMILES for [(E)-3-nitroprop-2-enoxy]methylbenzene is O=[N+]([O-])/C=C/COCc1ccccc1.
What is the InChIKey of [(E)-3-nitroprop-2-enoxy]methylbenzene?
The InChIKey is SHWBLDVEOSVNNZ-QPJJXVBHSA-N. The full InChI is InChI=1S/C10H11NO3/c12-11(13)7-4-8-14-9-10-5-2-1-3-6-10/h1-7H,8-9H2/b7-4+.
What are the key properties of [(E)-3-nitroprop-2-enoxy]methylbenzene?
[(E)-3-nitroprop-2-enoxy]methylbenzene has a molecular weight of 193.20 g/mol, XLogP of 1.99, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [(E)-3-nitroprop-2-enoxy]methylbenzene is sourced from PubChem (CID 10241689), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).