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

C9H9NO3 — CID 23288014

IUPAC[(E)-3-nitroprop-2-enoxy]benzene
SMILESO=[N+]([O-])/C=C/COc1ccccc1
InChIInChI=1S/C9H9NO3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
InChIKeyMLADFDNLSUYQBM-QPJJXVBHSA-N
MW179.18 g/mol
LogP1.86
Rot. Bonds4

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

[(E)-3-nitroprop-2-enoxy]benzene (PubChem CID 23288014) has the molecular formula C9H9NO3 and a molecular weight of 179.18 g/mol. Its IUPAC name is [(E)-3-nitroprop-2-enoxy]benzene.

Molecular Properties

Compound Name[(E)-3-nitroprop-2-enoxy]benzene
PubChem CID23288014
Molecular FormulaC9H9NO3
Molecular Weight179.18 g/mol
Exact Mass179.06
IUPAC Name[(E)-3-nitroprop-2-enoxy]benzene
SMILESO=[N+]([O-])/C=C/COc1ccccc1
InChIInChI=1S/C9H9NO3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+
InChIKeyMLADFDNLSUYQBM-QPJJXVBHSA-N
XLogP1.86
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500179.18
LogP ≤ 51.86
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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Related Compounds

(3-bromo-3-nitroprop-2-enoxy)benzene
CID 174617896
but-2-enoxybenzene
CID 564963
4-phenoxybut-2-en-1-amine
CID 68864521
hexa-2,4-dienoxybenzene;titanium
CID 87665934
1-nitro-4-[(E)-4-phenylmethoxybut-2-enoxy]benzene
CID 100966430
N-(phenoxymethyl)thiohydroxylamine
CID 126590896
1-(2-nitroethenyl)-4-phenoxybenzene
CID 54104165
N-tert-butyl-2-phenoxyethanimine oxide
CID 72789712
(E)-N-methyl-4-phenoxybut-2-en-1-amine
CID 112547311
1,5-dinitropenta-1,4-diene
CID 174846180
CID 174846151
CID 174846151
3-methoxy-1-nitroprop-1-ene
CID 174742846

Frequently Asked Questions

What is the IUPAC name of [(E)-3-nitroprop-2-enoxy]benzene?
The IUPAC name of [(E)-3-nitroprop-2-enoxy]benzene (CID 23288014) is [(E)-3-nitroprop-2-enoxy]benzene.
What is the SMILES notation for [(E)-3-nitroprop-2-enoxy]benzene?
The canonical SMILES for [(E)-3-nitroprop-2-enoxy]benzene is O=[N+]([O-])/C=C/COc1ccccc1.
What is the InChIKey of [(E)-3-nitroprop-2-enoxy]benzene?
The InChIKey is MLADFDNLSUYQBM-QPJJXVBHSA-N. The full InChI is InChI=1S/C9H9NO3/c11-10(12)7-4-8-13-9-5-2-1-3-6-9/h1-7H,8H2/b7-4+.
What are the key properties of [(E)-3-nitroprop-2-enoxy]benzene?
[(E)-3-nitroprop-2-enoxy]benzene has a molecular weight of 179.18 g/mol, XLogP of 1.86, 4 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]benzene is sourced from PubChem (CID 23288014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).