ethane;2-methoxy-4-nitrophenol

C9H13NO4 — CID 91188946

IUPACethane;2-methoxy-4-nitrophenol
SMILESCC.COc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C7H7NO4.C2H6/c1-12-7-4-5(8(10)11)2-3-6(7)9;1-2/h2-4,9H,1H3;1-2H3
InChIKeyFTDQBBFDMWBBIR-UHFFFAOYSA-N
MW199.21 g/mol
LogP2.34
Rot. Bonds2

About ethane;2-methoxy-4-nitrophenol

ethane;2-methoxy-4-nitrophenol (PubChem CID 91188946) has the molecular formula C9H13NO4 and a molecular weight of 199.21 g/mol. Its IUPAC name is ethane;2-methoxy-4-nitrophenol.

Molecular Properties

Compound Nameethane;2-methoxy-4-nitrophenol
PubChem CID91188946
Molecular FormulaC9H13NO4
Molecular Weight199.21 g/mol
Exact Mass199.08
IUPAC Nameethane;2-methoxy-4-nitrophenol
SMILESCC.COc1cc([N+](=O)[O-])ccc1O
InChIInChI=1S/C7H7NO4.C2H6/c1-12-7-4-5(8(10)11)2-3-6(7)9;1-2/h2-4,9H,1H3;1-2H3
InChIKeyFTDQBBFDMWBBIR-UHFFFAOYSA-N
XLogP2.34
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500199.21
LogP ≤ 52.34
H-Bond Donors ≤ 51
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

dichloromethane;2-methoxy-4-nitrophenol
CID 141183892
2-methoxy-4-nitrophenol;phosphoric acid
CID 174688966
sodium;hydride;2-methoxy-5-nitrophenol
CID 173002361
ethane;2-(2-hydroxy-5-nitrophenyl)-4-nitrophenol
CID 174888100
1-fluoro-2-methoxy-4-nitrobenzene;2-fluoro-5-nitrophenol;iodomethane
CID 159872885
2-methoxy-4-nitrobenzenethiol
CID 22148741
2-(difluoromethoxy)-4-nitrophenol
CID 118799292
2-methoxy-4-nitrobenzoate
CID 6995516
methyl 2-methoxy-4-nitrobenzoate
CID 10798535
2-methoxy-4-nitrobenzaldehyde
CID 2759599
(2-methoxy-5-nitrophenyl) hydrogen sulfate
CID 91556301
2-methoxy-1-[(R)-methylsulfinyl]-4-nitrobenzene
CID 125486779

Frequently Asked Questions

What is the IUPAC name of ethane;2-methoxy-4-nitrophenol?
The IUPAC name of ethane;2-methoxy-4-nitrophenol (CID 91188946) is ethane;2-methoxy-4-nitrophenol.
What is the SMILES notation for ethane;2-methoxy-4-nitrophenol?
The canonical SMILES for ethane;2-methoxy-4-nitrophenol is CC.COc1cc([N+](=O)[O-])ccc1O.
What is the InChIKey of ethane;2-methoxy-4-nitrophenol?
The InChIKey is FTDQBBFDMWBBIR-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO4.C2H6/c1-12-7-4-5(8(10)11)2-3-6(7)9;1-2/h2-4,9H,1H3;1-2H3.
What are the key properties of ethane;2-methoxy-4-nitrophenol?
ethane;2-methoxy-4-nitrophenol has a molecular weight of 199.21 g/mol, XLogP of 2.34, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for ethane;2-methoxy-4-nitrophenol is sourced from PubChem (CID 91188946), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).