1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone

C12H13NO5 — CID 63556464

IUPAC1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC1CCOC1
InChIInChI=1S/C12H13NO5/c1-8(14)11-6-9(13(15)16)2-3-12(11)18-10-4-5-17-7-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyBZAUGDTXBINZNI-UHFFFAOYSA-N
MW251.24 g/mol
LogP1.97
Rot. Bonds4

About 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone

1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone (PubChem CID 63556464) has the molecular formula C12H13NO5 and a molecular weight of 251.24 g/mol. Its IUPAC name is 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone.

Molecular Properties

Compound Name1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
PubChem CID63556464
Molecular FormulaC12H13NO5
Molecular Weight251.24 g/mol
Exact Mass251.08
IUPAC Name1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone
SMILESCC(=O)c1cc([N+](=O)[O-])ccc1OC1CCOC1
InChIInChI=1S/C12H13NO5/c1-8(14)11-6-9(13(15)16)2-3-12(11)18-10-4-5-17-7-10/h2-3,6,10H,4-5,7H2,1H3
InChIKeyBZAUGDTXBINZNI-UHFFFAOYSA-N
XLogP1.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500251.24
LogP ≤ 51.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

2-methyl-N-[[5-nitro-2-(oxolan-3-yloxy)phenyl]methyl]propan-1-amine
CID 63557350
(1S)-1-[5-nitro-2-(oxan-4-yloxy)phenyl]ethanol
CID 104890357
N-methyl-4-nitro-3-(oxolan-3-yloxy)benzamide
CID 59360027
1-methyl-5-[5-nitro-2-(oxolan-3-yloxy)phenyl]pyridin-2-one
CID 90027043
4-(2-chloro-4-nitrophenoxy)oxane
CID 177179257
2-(4-methylcyclohexyl)oxy-5-nitrobenzoic acid
CID 43184670
3-(2-bromo-5-nitrophenoxy)oxane
CID 107138050
N-methyl-1-[5-nitro-2-(oxan-4-yloxy)phenyl]methanamine
CID 63937221
1-[3-fluoro-4-(oxolan-3-yloxy)phenyl]ethanone
CID 63559449
4-methoxy-2-nitro-5-(oxolan-3-yloxy)benzamide
CID 167227558
1-[2-[(5-methyloxolan-2-yl)methoxy]-5-nitrophenyl]ethanone
CID 103134377
O-(2-acetyl-4-nitrophenyl) N,N-dimethylcarbamothioate
CID 72735076

Frequently Asked Questions

What is the IUPAC name of 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone?
The IUPAC name of 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone (CID 63556464) is 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone.
What is the SMILES notation for 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone?
The canonical SMILES for 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone is CC(=O)c1cc([N+](=O)[O-])ccc1OC1CCOC1.
What is the InChIKey of 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone?
The InChIKey is BZAUGDTXBINZNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H13NO5/c1-8(14)11-6-9(13(15)16)2-3-12(11)18-10-4-5-17-7-10/h2-3,6,10H,4-5,7H2,1H3.
What are the key properties of 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone?
1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone has a molecular weight of 251.24 g/mol, XLogP of 1.97, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[5-nitro-2-(oxolan-3-yloxy)phenyl]ethanone is sourced from PubChem (CID 63556464), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).