ethane;2-ethyl-4-methoxy-1-nitrobenzene

C11H17NO3 — CID 176687552

IUPACethane;2-ethyl-4-methoxy-1-nitrobenzene
SMILESCC.CCc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3.C2H6/c1-3-7-6-8(13-2)4-5-9(7)10(11)12;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyYHLZSURLJCQABQ-UHFFFAOYSA-N
MW211.26 g/mol
LogP3.19
Rot. Bonds3

About ethane;2-ethyl-4-methoxy-1-nitrobenzene

ethane;2-ethyl-4-methoxy-1-nitrobenzene (PubChem CID 176687552) has the molecular formula C11H17NO3 and a molecular weight of 211.26 g/mol. Its IUPAC name is ethane;2-ethyl-4-methoxy-1-nitrobenzene.

Molecular Properties

Compound Nameethane;2-ethyl-4-methoxy-1-nitrobenzene
PubChem CID176687552
Molecular FormulaC11H17NO3
Molecular Weight211.26 g/mol
Exact Mass211.12
IUPAC Nameethane;2-ethyl-4-methoxy-1-nitrobenzene
SMILESCC.CCc1cc(OC)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H11NO3.C2H6/c1-3-7-6-8(13-2)4-5-9(7)10(11)12;1-2/h4-6H,3H2,1-2H3;1-2H3
InChIKeyYHLZSURLJCQABQ-UHFFFAOYSA-N
XLogP3.19
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.26
LogP ≤ 53.19
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

2-bromo-N-(2-bromoethyl)-N-[(5-methoxy-2-nitrophenyl)methyl]ethanamine
CID 20976161
ethane;4-methoxy-2-methyl-1-nitrobenzene
CID 142240098
(5-methoxy-2-nitrophenyl)methyl acetate
CID 70659279
4-methoxy-2-(5-methoxy-2-nitrophenyl)-1-nitrobenzene
CID 12582438
3-(5-methoxy-2-nitrophenyl)-2,2-dimethylpropan-1-ol
CID 89442409
ethane;5-methoxy-2-nitrophenol
CID 143133372
diethyl 2-[dideuterio-(5-methoxy-2-nitrophenyl)methyl]propanedioate
CID 59504548
1-ethyl-2,5-dimethoxy-3-nitrobenzene
CID 71106488
4-methoxy-1-(methoxymethyl)-2-nitrobenzene
CID 10584070
methane;5-methoxy-2-nitrobenzaldehyde;(5-methoxy-2-nitrophenyl)methanol
CID 160701549
2-(2-bromoethoxy)-4-methoxy-1-nitrobenzene
CID 102702616
5-methoxy-N,N-dimethyl-2-nitroaniline
CID 19827456

Frequently Asked Questions

What is the IUPAC name of ethane;2-ethyl-4-methoxy-1-nitrobenzene?
The IUPAC name of ethane;2-ethyl-4-methoxy-1-nitrobenzene (CID 176687552) is ethane;2-ethyl-4-methoxy-1-nitrobenzene.
What is the SMILES notation for ethane;2-ethyl-4-methoxy-1-nitrobenzene?
The canonical SMILES for ethane;2-ethyl-4-methoxy-1-nitrobenzene is CC.CCc1cc(OC)ccc1[N+](=O)[O-].
What is the InChIKey of ethane;2-ethyl-4-methoxy-1-nitrobenzene?
The InChIKey is YHLZSURLJCQABQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3.C2H6/c1-3-7-6-8(13-2)4-5-9(7)10(11)12;1-2/h4-6H,3H2,1-2H3;1-2H3.
What are the key properties of ethane;2-ethyl-4-methoxy-1-nitrobenzene?
ethane;2-ethyl-4-methoxy-1-nitrobenzene has a molecular weight of 211.26 g/mol, XLogP of 3.19, 3 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-ethyl-4-methoxy-1-nitrobenzene is sourced from PubChem (CID 176687552), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).