ethane;methane;1-(2-nitrophenyl)ethanone

C13H23NO3 — CID 161143607

IUPACethane;methane;1-(2-nitrophenyl)ethanone
SMILESC.CC.CC.CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO3.2C2H6.CH4/c1-6(10)7-4-2-3-5-8(7)9(11)12;2*1-2;/h2-5H,1H3;2*1-2H3;1H4
InChIKeyUNTOZYLBOUJGKL-UHFFFAOYSA-N
MW241.33 g/mol
LogP4.49
Rot. Bonds2

About ethane;methane;1-(2-nitrophenyl)ethanone

ethane;methane;1-(2-nitrophenyl)ethanone (PubChem CID 161143607) has the molecular formula C13H23NO3 and a molecular weight of 241.33 g/mol. Its IUPAC name is ethane;methane;1-(2-nitrophenyl)ethanone.

Molecular Properties

Compound Nameethane;methane;1-(2-nitrophenyl)ethanone
PubChem CID161143607
Molecular FormulaC13H23NO3
Molecular Weight241.33 g/mol
Exact Mass241.17
IUPAC Nameethane;methane;1-(2-nitrophenyl)ethanone
SMILESC.CC.CC.CC(=O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C8H7NO3.2C2H6.CH4/c1-6(10)7-4-2-3-5-8(7)9(11)12;2*1-2;/h2-5H,1H3;2*1-2H3;1H4
InChIKeyUNTOZYLBOUJGKL-UHFFFAOYSA-N
XLogP4.49
TPSA60.21 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.33
LogP ≤ 54.49
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

1-(1,1-dichloroprop-1-en-2-yl)-2-nitrobenzene;1-(2-nitrophenyl)ethanone
CID 159884604
1,2-bis(2-nitrophenyl)ethane-1,2-dione
CID 15851155
benzene;2-nitrobenzoic acid
CID 19891435
acetic acid;(2-nitrophenyl)-phenylmethanone
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CID 4639280
1-(2-nitrophenyl)pentane-1,4-dione
CID 43608280
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CID 173210089
(2-nitrobenzoyl) 2-nitrobenzoate
CID 548654
2-hydroxy-2-methyl-1-(2-nitrophenyl)propan-1-one
CID 54210618
(2-nitrophenyl)-phenylmethanone;2-oxopropanoic acid
CID 174621334
tert-butyl 2-nitrobenzoate;ethane
CID 142865512
1-(2-acetylphenyl)ethanone;methane
CID 158210616

Frequently Asked Questions

What is the IUPAC name of ethane;methane;1-(2-nitrophenyl)ethanone?
The IUPAC name of ethane;methane;1-(2-nitrophenyl)ethanone (CID 161143607) is ethane;methane;1-(2-nitrophenyl)ethanone.
What is the SMILES notation for ethane;methane;1-(2-nitrophenyl)ethanone?
The canonical SMILES for ethane;methane;1-(2-nitrophenyl)ethanone is C.CC.CC.CC(=O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of ethane;methane;1-(2-nitrophenyl)ethanone?
The InChIKey is UNTOZYLBOUJGKL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H7NO3.2C2H6.CH4/c1-6(10)7-4-2-3-5-8(7)9(11)12;2*1-2;/h2-5H,1H3;2*1-2H3;1H4.
What are the key properties of ethane;methane;1-(2-nitrophenyl)ethanone?
ethane;methane;1-(2-nitrophenyl)ethanone has a molecular weight of 241.33 g/mol, XLogP of 4.49, 2 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;methane;1-(2-nitrophenyl)ethanone is sourced from PubChem (CID 161143607), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).