1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone

C13H17NO5 — CID 104529884

IUPAC1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
SMILESCCCOCCOc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5/c1-3-6-18-7-8-19-11-4-5-12(10(2)15)13(9-11)14(16)17/h4-5,9H,3,6-8H2,1-2H3
InChIKeyHRPYHBVILWBNSI-UHFFFAOYSA-N
MW267.28 g/mol
LogP2.60
Rot. Bonds8

About 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone

1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone (PubChem CID 104529884) has the molecular formula C13H17NO5 and a molecular weight of 267.28 g/mol. Its IUPAC name is 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
PubChem CID104529884
Molecular FormulaC13H17NO5
Molecular Weight267.28 g/mol
Exact Mass267.11
IUPAC Name1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone
SMILESCCCOCCOc1ccc(C(C)=O)c([N+](=O)[O-])c1
InChIInChI=1S/C13H17NO5/c1-3-6-18-7-8-19-11-4-5-12(10(2)15)13(9-11)14(16)17/h4-5,9H,3,6-8H2,1-2H3
InChIKeyHRPYHBVILWBNSI-UHFFFAOYSA-N
XLogP2.60
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500267.28
LogP ≤ 52.60
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

1-[4-(2-methylpentoxy)-2-nitrophenyl]ethanone
CID 103283993
1-[2-nitro-4-(2-pyrrolidin-1-ylethoxy)phenyl]ethanone
CID 104529862
(4-acetyl-3-nitrophenyl) butaneperoxoate
CID 174769094
1-[4-[(2-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863294
5-[2-(2-methoxyethoxy)ethoxy]-2-nitrobenzoic acid
CID 104560470
1-[4-[(3-hydroxyphenyl)methoxy]-2-nitrophenyl]ethanone
CID 91863307
1-(2-nitro-4-octan-2-yloxyphenyl)ethanone
CID 104529829
1-[4-(3,5-dimethylphenoxy)-2-nitrophenyl]ethanone
CID 104529805
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
2-amino-4-(2-propoxyethoxy)benzoic acid
CID 104501054
5-butoxy-2-nitrobenzamide
CID 70418423
5-(2-butoxyethoxy)-2-nitrobenzonitrile
CID 115501458

Frequently Asked Questions

What is the IUPAC name of 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone?
The IUPAC name of 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone (CID 104529884) is 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone.
What is the SMILES notation for 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone?
The canonical SMILES for 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone is CCCOCCOc1ccc(C(C)=O)c([N+](=O)[O-])c1.
What is the InChIKey of 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone?
The InChIKey is HRPYHBVILWBNSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17NO5/c1-3-6-18-7-8-19-11-4-5-12(10(2)15)13(9-11)14(16)17/h4-5,9H,3,6-8H2,1-2H3.
What are the key properties of 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone?
1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone has a molecular weight of 267.28 g/mol, XLogP of 2.60, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-nitro-4-(2-propoxyethoxy)phenyl]ethanone is sourced from PubChem (CID 104529884), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).