ethanol;1-methyl-4-nitrobenzene

C9H13NO3 — CID 91088173

IUPACethanol;1-methyl-4-nitrobenzene
SMILESCCO.Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO2.C2H6O/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3;3H,2H2,1H3
InChIKeyQCMDTWJHQZAXKK-UHFFFAOYSA-N
MW183.21 g/mol
LogP1.90
Rot. Bonds1

About ethanol;1-methyl-4-nitrobenzene

ethanol;1-methyl-4-nitrobenzene (PubChem CID 91088173) has the molecular formula C9H13NO3 and a molecular weight of 183.21 g/mol. Its IUPAC name is ethanol;1-methyl-4-nitrobenzene.

Molecular Properties

Compound Nameethanol;1-methyl-4-nitrobenzene
PubChem CID91088173
Molecular FormulaC9H13NO3
Molecular Weight183.21 g/mol
Exact Mass183.09
IUPAC Nameethanol;1-methyl-4-nitrobenzene
SMILESCCO.Cc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C7H7NO2.C2H6O/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3;3H,2H2,1H3
InChIKeyQCMDTWJHQZAXKK-UHFFFAOYSA-N
XLogP1.90
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500183.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
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-methyl-4-nitrobenzene;hydrofluoride
CID 174946488
ethanol;1,2,3,4,5,6-hexakis(4-nitrophenyl)benzene
CID 139036987
1-methyl-4-nitrobenzene;molecular nitrogen
CID 175124528
4-methylphenol;4-nitrophenol
CID 68529378
1-methyl-4-[2-(4-nitrophenyl)ethyl]benzene
CID 70154715
1-methyl-4-nitrobenzene tritetrafluoroborate
CID 175186870
1-methyl-4-[(E)-2-[4-[(E)-2-(4-nitrophenyl)ethenyl]phenyl]ethenyl]benzene
CID 118944433
iodomethane;4-methylaniline;bis(1-methyl-4-nitrobenzene)
CID 160667909
2-(4-methylphenyl)-1-(4-nitrophenyl)ethanone
CID 61077720
1-(4-methylphenyl)-N-[(4-nitrophenyl)methyl]methanamine;hydrochloride
CID 17332527
diphenylmethanone;1-methyl-4-nitrobenzene
CID 160968328
ethyl 2-iodo-2-(4-methylphenyl)acetate;ethyl 2-iodo-2-(4-nitrophenyl)acetate
CID 175560119

Frequently Asked Questions

What is the IUPAC name of ethanol;1-methyl-4-nitrobenzene?
The IUPAC name of ethanol;1-methyl-4-nitrobenzene (CID 91088173) is ethanol;1-methyl-4-nitrobenzene.
What is the SMILES notation for ethanol;1-methyl-4-nitrobenzene?
The canonical SMILES for ethanol;1-methyl-4-nitrobenzene is CCO.Cc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of ethanol;1-methyl-4-nitrobenzene?
The InChIKey is QCMDTWJHQZAXKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C7H7NO2.C2H6O/c1-6-2-4-7(5-3-6)8(9)10;1-2-3/h2-5H,1H3;3H,2H2,1H3.
What are the key properties of ethanol;1-methyl-4-nitrobenzene?
ethanol;1-methyl-4-nitrobenzene has a molecular weight of 183.21 g/mol, XLogP of 1.90, 1 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for ethanol;1-methyl-4-nitrobenzene is sourced from PubChem (CID 91088173), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).