5-nitropent-4-enoxymethylbenzene

C12H15NO3 — CID 85369465

IUPAC5-nitropent-4-enoxymethylbenzene
SMILESO=[N+]([O-])C=CCCCOCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-13(15)9-5-2-6-10-16-11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2
InChIKeyXBZYMRAREZVBBH-UHFFFAOYSA-N
MW221.26 g/mol
LogP2.77
Rot. Bonds7

About 5-nitropent-4-enoxymethylbenzene

5-nitropent-4-enoxymethylbenzene (PubChem CID 85369465) has the molecular formula C12H15NO3 and a molecular weight of 221.26 g/mol. Its IUPAC name is 5-nitropent-4-enoxymethylbenzene.

Molecular Properties

Compound Name5-nitropent-4-enoxymethylbenzene
PubChem CID85369465
Molecular FormulaC12H15NO3
Molecular Weight221.26 g/mol
Exact Mass221.11
IUPAC Name5-nitropent-4-enoxymethylbenzene
SMILESO=[N+]([O-])C=CCCCOCc1ccccc1
InChIInChI=1S/C12H15NO3/c14-13(15)9-5-2-6-10-16-11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2
InChIKeyXBZYMRAREZVBBH-UHFFFAOYSA-N
XLogP2.77
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.26
LogP ≤ 52.77
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

20-phenylmethoxyicos-10-enoxymethylbenzene
CID 54404919
undec-4-enoxymethylbenzene
CID 158781580
[(E)-7,7,7-trifluorohept-4-enoxy]methylbenzene
CID 162559957
[4,5-bis(nitromethyl)-8-phenylmethoxyoctoxy]methylbenzene
CID 11091520
[(E)-hexacos-15-enoxy]methylbenzene
CID 58900689
[(Z)-pentadec-6-enoxy]methylbenzene
CID 10591538
methyl (2Z,6E)-10-phenylmethoxydeca-2,6-dienoate
CID 10827220
1-nitro-4-(3-phenylmethoxypropoxy)benzene
CID 15012606
[(1E,3E,9E)-10-nitrodeca-1,3,9-trienyl]benzene
CID 101044529
2-(3-phenylmethoxypropoxy)acetaldehyde
CID 135080827
ethyl (2E,4E)-8-phenylmethoxyocta-2,4-dienoate
CID 11097751
5-[2-(5-phenylmethoxypentoxy)ethoxy]pentoxymethylbenzene
CID 135358353

Frequently Asked Questions

What is the IUPAC name of 5-nitropent-4-enoxymethylbenzene?
The IUPAC name of 5-nitropent-4-enoxymethylbenzene (CID 85369465) is 5-nitropent-4-enoxymethylbenzene.
What is the SMILES notation for 5-nitropent-4-enoxymethylbenzene?
The canonical SMILES for 5-nitropent-4-enoxymethylbenzene is O=[N+]([O-])C=CCCCOCc1ccccc1.
What is the InChIKey of 5-nitropent-4-enoxymethylbenzene?
The InChIKey is XBZYMRAREZVBBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO3/c14-13(15)9-5-2-6-10-16-11-12-7-3-1-4-8-12/h1,3-5,7-9H,2,6,10-11H2.
What are the key properties of 5-nitropent-4-enoxymethylbenzene?
5-nitropent-4-enoxymethylbenzene has a molecular weight of 221.26 g/mol, XLogP of 2.77, 7 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-nitropent-4-enoxymethylbenzene is sourced from PubChem (CID 85369465), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).