4-ethoxy-2-nitro-1-prop-2-enylbenzene

C11H13NO3 — CID 155580614

IUPAC4-ethoxy-2-nitro-1-prop-2-enylbenzene
SMILESC=CCc1ccc(OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-3-5-9-6-7-10(15-4-2)8-11(9)12(13)14/h3,6-8H,1,4-5H2,2H3
InChIKeyKWBLJEKNSQHSLW-UHFFFAOYSA-N
MW207.23 g/mol
LogP2.72
Rot. Bonds5

About 4-ethoxy-2-nitro-1-prop-2-enylbenzene

4-ethoxy-2-nitro-1-prop-2-enylbenzene (PubChem CID 155580614) has the molecular formula C11H13NO3 and a molecular weight of 207.23 g/mol. Its IUPAC name is 4-ethoxy-2-nitro-1-prop-2-enylbenzene.

Molecular Properties

Compound Name4-ethoxy-2-nitro-1-prop-2-enylbenzene
PubChem CID155580614
Molecular FormulaC11H13NO3
Molecular Weight207.23 g/mol
Exact Mass207.09
IUPAC Name4-ethoxy-2-nitro-1-prop-2-enylbenzene
SMILESC=CCc1ccc(OCC)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13NO3/c1-3-5-9-6-7-10(15-4-2)8-11(9)12(13)14/h3,6-8H,1,4-5H2,2H3
InChIKeyKWBLJEKNSQHSLW-UHFFFAOYSA-N
XLogP2.72
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.23
LogP ≤ 52.72
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'}

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Related Compounds

1,4-diethoxy-2-prop-2-enylbenzene
CID 24770734
4-ethoxy-2-methoxy-1-prop-2-enylbenzene
CID 24770498
1-methyl-2-nitro-4-prop-2-enoxybenzene
CID 66739699
3-nitro-4-prop-2-enylbenzoic acid
CID 118878034
4-ethoxy-1-prop-2-enoxy-2-prop-2-enylbenzene
CID 24770219
(4-ethyl-3-nitrophenyl) formate
CID 157109477
4-ethoxy-2-nitro-1-phenylbenzene
CID 165358913
4-ethoxy-2-nitrobenzenesulfonyl chloride
CID 12514471
2-methyl-1-nitro-4-prop-2-enoxybenzene
CID 14239229
N-(4-ethoxy-2-nitrophenyl)-5-[(2-prop-2-enylphenoxy)methyl]furan-2-carboxamide
CID 19448807
1-(4-ethoxy-2-nitrophenyl)-2,5-dimethylpyrrole
CID 69275678
N,N'-bis(4-ethoxy-2-nitrophenyl)hexanediamide
CID 5235455

Frequently Asked Questions

What is the IUPAC name of 4-ethoxy-2-nitro-1-prop-2-enylbenzene?
The IUPAC name of 4-ethoxy-2-nitro-1-prop-2-enylbenzene (CID 155580614) is 4-ethoxy-2-nitro-1-prop-2-enylbenzene.
What is the SMILES notation for 4-ethoxy-2-nitro-1-prop-2-enylbenzene?
The canonical SMILES for 4-ethoxy-2-nitro-1-prop-2-enylbenzene is C=CCc1ccc(OCC)cc1[N+](=O)[O-].
What is the InChIKey of 4-ethoxy-2-nitro-1-prop-2-enylbenzene?
The InChIKey is KWBLJEKNSQHSLW-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13NO3/c1-3-5-9-6-7-10(15-4-2)8-11(9)12(13)14/h3,6-8H,1,4-5H2,2H3.
What are the key properties of 4-ethoxy-2-nitro-1-prop-2-enylbenzene?
4-ethoxy-2-nitro-1-prop-2-enylbenzene has a molecular weight of 207.23 g/mol, XLogP of 2.72, 5 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-ethoxy-2-nitro-1-prop-2-enylbenzene is sourced from PubChem (CID 155580614), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).