1-(4-methylphenyl)-2-nitroethanol

C9H11NO3 — CID 11480820

IUPAC1-(4-methylphenyl)-2-nitroethanol
SMILESCc1ccc(C(O)C[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3
InChIKeyIZWUDFARMFNVQL-UHFFFAOYSA-N
MW181.19 g/mol
LogP1.31
Rot. Bonds3

About 1-(4-methylphenyl)-2-nitroethanol

1-(4-methylphenyl)-2-nitroethanol (PubChem CID 11480820) has the molecular formula C9H11NO3 and a molecular weight of 181.19 g/mol. Its IUPAC name is 1-(4-methylphenyl)-2-nitroethanol.

Molecular Properties

Compound Name1-(4-methylphenyl)-2-nitroethanol
PubChem CID11480820
Molecular FormulaC9H11NO3
Molecular Weight181.19 g/mol
Exact Mass181.07
IUPAC Name1-(4-methylphenyl)-2-nitroethanol
SMILESCc1ccc(C(O)C[N+](=O)[O-])cc1
InChIInChI=1S/C9H11NO3/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3
InChIKeyIZWUDFARMFNVQL-UHFFFAOYSA-N
XLogP1.31
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500181.19
LogP ≤ 51.31
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-(4-iodophenyl)-2-nitroethanol
CID 101345465
(1R)-2-nitro-1-pyridin-4-ylethanol
CID 709368
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
CID 102516673
2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
(1R)-1-[4-[tert-butyl(dimethyl)silyl]oxyphenyl]-2-nitroethanol
CID 11335479
2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511
4-(1-hydroxy-2-nitroethyl)-2-methoxyphenol
CID 15664685
4-[(1S)-1-hydroxy-2-nitroethyl]-2-methoxyphenol
CID 125478483
1-[4-(3-methoxy-2-pyridinyl)phenyl]-2-nitroethanol
CID 69454199
[2-acetyloxy-4-(1-hydroxy-2-nitroethyl)phenyl] acetate
CID 22987256
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
(1R)-1-(4-methylphenyl)propan-1-ol;propane
CID 144859103

Frequently Asked Questions

What is the IUPAC name of 1-(4-methylphenyl)-2-nitroethanol?
The IUPAC name of 1-(4-methylphenyl)-2-nitroethanol (CID 11480820) is 1-(4-methylphenyl)-2-nitroethanol.
What is the SMILES notation for 1-(4-methylphenyl)-2-nitroethanol?
The canonical SMILES for 1-(4-methylphenyl)-2-nitroethanol is Cc1ccc(C(O)C[N+](=O)[O-])cc1.
What is the InChIKey of 1-(4-methylphenyl)-2-nitroethanol?
The InChIKey is IZWUDFARMFNVQL-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H11NO3/c1-7-2-4-8(5-3-7)9(11)6-10(12)13/h2-5,9,11H,6H2,1H3.
What are the key properties of 1-(4-methylphenyl)-2-nitroethanol?
1-(4-methylphenyl)-2-nitroethanol has a molecular weight of 181.19 g/mol, XLogP of 1.31, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(4-methylphenyl)-2-nitroethanol is sourced from PubChem (CID 11480820), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).