ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one

C17H23NO4 — CID 143171180

IUPACethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
SMILESCC.CC.CC(=O)COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H11NO4.2C2H6/c1-9(15)8-18-13-7-6-12(14(16)17)10-4-2-3-5-11(10)13;2*1-2/h2-7H,8H2,1H3;2*1-2H3
InChIKeyLLKSTRJWBGSLCE-UHFFFAOYSA-N
MW305.37 g/mol
LogP4.77
Rot. Bonds4

About ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one

ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one (PubChem CID 143171180) has the molecular formula C17H23NO4 and a molecular weight of 305.37 g/mol. Its IUPAC name is ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one.

Molecular Properties

Compound Nameethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
PubChem CID143171180
Molecular FormulaC17H23NO4
Molecular Weight305.37 g/mol
Exact Mass305.16
IUPAC Nameethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one
SMILESCC.CC.CC(=O)COc1ccc([N+](=O)[O-])c2ccccc12
InChIInChI=1S/C13H11NO4.2C2H6/c1-9(15)8-18-13-7-6-12(14(16)17)10-4-2-3-5-11(10)13;2*1-2/h2-7H,8H2,1H3;2*1-2H3
InChIKeyLLKSTRJWBGSLCE-UHFFFAOYSA-N
XLogP4.77
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500305.37
LogP ≤ 54.77
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-(4-nitronaphthalen-1-yl)oxyacetamide
CID 55225970
6-(4-nitronaphthalen-1-yl)oxyhexan-2-one
CID 63691549
4-(4-nitronaphthalen-1-yl)oxybutanoic acid
CID 63690121
(2S)-2-(4-nitronaphthalen-1-yl)oxypropanoic acid
CID 98580976
1-(3-chloropropoxy)-4-nitronaphthalene
CID 63690142
(E)-4-(4-nitronaphthalen-1-yl)oxybut-2-enoic acid
CID 63690278
1-[4-[2-(4-nitronaphthalen-1-yl)oxyethyl]-2-pyridinyl]propan-2-one
CID 158727588
1-(2-chloro-6-nitrophenoxy)propan-2-one
CID 103764387
1-(5-chloropentoxy)-4-nitronaphthalene
CID 63690144
3-(4-nitronaphthalen-1-yl)oxypropanenitrile
CID 63690149
N-ethyl-3-(4-nitronaphthalen-1-yl)oxypropan-1-amine
CID 63691870
1-(3-chloro-2-fluoro-6-nitrophenoxy)propan-2-one
CID 13188586

Frequently Asked Questions

What is the IUPAC name of ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one?
The IUPAC name of ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one (CID 143171180) is ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one.
What is the SMILES notation for ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one?
The canonical SMILES for ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one is CC.CC.CC(=O)COc1ccc([N+](=O)[O-])c2ccccc12.
What is the InChIKey of ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one?
The InChIKey is LLKSTRJWBGSLCE-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H11NO4.2C2H6/c1-9(15)8-18-13-7-6-12(14(16)17)10-4-2-3-5-11(10)13;2*1-2/h2-7H,8H2,1H3;2*1-2H3.
What are the key properties of ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one?
ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one has a molecular weight of 305.37 g/mol, XLogP of 4.77, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;1-(4-nitronaphthalen-1-yl)oxypropan-2-one is sourced from PubChem (CID 143171180), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).