1-(3-nitro-2-prop-2-enoxyphenyl)ethanone

C11H11NO4 — CID 71490496

IUPAC1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1c(C(C)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-3-7-16-11-9(8(2)13)5-4-6-10(11)12(14)15/h3-6H,1,7H2,2H3
InChIKeyNHQWHTFFOWUZSN-UHFFFAOYSA-N
MW221.21 g/mol
LogP2.36
Rot. Bonds5

About 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone

1-(3-nitro-2-prop-2-enoxyphenyl)ethanone (PubChem CID 71490496) has the molecular formula C11H11NO4 and a molecular weight of 221.21 g/mol. Its IUPAC name is 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone.

Molecular Properties

Compound Name1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
PubChem CID71490496
Molecular FormulaC11H11NO4
Molecular Weight221.21 g/mol
Exact Mass221.07
IUPAC Name1-(3-nitro-2-prop-2-enoxyphenyl)ethanone
SMILESC=CCOc1c(C(C)=O)cccc1[N+](=O)[O-]
InChIInChI=1S/C11H11NO4/c1-3-7-16-11-9(8(2)13)5-4-6-10(11)12(14)15/h3-6H,1,7H2,2H3
InChIKeyNHQWHTFFOWUZSN-UHFFFAOYSA-N
XLogP2.36
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500221.21
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(3-chloro-2-prop-2-enoxyphenyl)ethanone
CID 82078008
prop-2-enyl 2-methyl-3-nitrobenzoate
CID 54493532
methyl 3-nitro-2-(2-oxopropoxy)benzoate
CID 67071913
N-(2-acetyl-6-nitrophenyl)acetamide
CID 4639280
(E)-1-(2-nitrophenyl)-N-prop-2-enoxyethanimine
CID 176908659
ethane;methane;1-(2-nitrophenyl)ethanone
CID 161143607
2-(2-ethylsulfanylethoxy)-3-nitrobenzoic acid
CID 113473241
1-(2,3-dimethoxy-4-nitrophenyl)ethanone
CID 142498394
but-3-enyl 2-nitrobenzoate
CID 118039661
2-(3-methylbutoxy)-3-nitrobenzoic acid
CID 113355002
2-prop-2-enoxybenzene-1,3-dicarbonyl chloride
CID 54419585
1-(5-methoxy-2-nitro-4-prop-2-enoxyphenyl)ethanone;1-(3-methoxy-4-prop-2-enoxyphenyl)ethanone
CID 160898664

Frequently Asked Questions

What is the IUPAC name of 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone?
The IUPAC name of 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone (CID 71490496) is 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone.
What is the SMILES notation for 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone?
The canonical SMILES for 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone is C=CCOc1c(C(C)=O)cccc1[N+](=O)[O-].
What is the InChIKey of 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone?
The InChIKey is NHQWHTFFOWUZSN-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11NO4/c1-3-7-16-11-9(8(2)13)5-4-6-10(11)12(14)15/h3-6H,1,7H2,2H3.
What are the key properties of 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone?
1-(3-nitro-2-prop-2-enoxyphenyl)ethanone has a molecular weight of 221.21 g/mol, XLogP of 2.36, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(3-nitro-2-prop-2-enoxyphenyl)ethanone is sourced from PubChem (CID 71490496), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).