1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane

C12H18ClNO3 — CID 144911088

IUPAC1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane
SMILESCC.Cc1cc(C)c(C(O)C[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H12ClNO3.C2H6/c1-6-3-7(2)10(8(11)4-6)9(13)5-12(14)15;1-2/h3-4,9,13H,5H2,1-2H3;1-2H3
InChIKeyRNVFPKZOTREFDE-UHFFFAOYSA-N
MW259.73 g/mol
LogP3.29
Rot. Bonds3

About 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane

1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane (PubChem CID 144911088) has the molecular formula C12H18ClNO3 and a molecular weight of 259.73 g/mol. Its IUPAC name is 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane.

Molecular Properties

Compound Name1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane
PubChem CID144911088
Molecular FormulaC12H18ClNO3
Molecular Weight259.73 g/mol
Exact Mass259.10
IUPAC Name1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane
SMILESCC.Cc1cc(C)c(C(O)C[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C10H12ClNO3.C2H6/c1-6-3-7(2)10(8(11)4-6)9(13)5-12(14)15;1-2/h3-4,9,13H,5H2,1-2H3;1-2H3
InChIKeyRNVFPKZOTREFDE-UHFFFAOYSA-N
XLogP3.29
TPSA63.37 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.73
LogP ≤ 53.29
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

2-nitro-1-(2,4,6-trimethylphenyl)ethanol
CID 102401511
1-(6-chloro-2-methoxy-4-methyl-3-pyridinyl)-2-nitroethanol;ethane
CID 177215701
(1R)-1-(2,6-dichloro-4-iodophenyl)-2-nitroethanol
CID 125467031
[1-(2,6-dichloro-4-methylphenyl)-2-nitroethoxy]-diethylsulfanium
CID 144910916
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
2-(2-chloro-4-methylphenyl)-1-(2,4,6-trimethylphenyl)ethanol
CID 106866233
(1S)-1-(2-chlorophenyl)-2-nitroethanol
CID 11550196
2-amino-2-(2-chloro-4,6-dimethylphenyl)acetic acid
CID 84783100
1-chloro-3,5-dimethyl-2-(3-methylbutan-2-yl)benzene
CID 139403949
(2-chloro-4,5-dimethylphenyl)-(2,4,6-trimethylphenyl)methanol
CID 115484494
1-(2,4-dimethyl-6-nitrophenyl)-4-sulfanylbutane-1,2-diol
CID 171875246
(1S)-1-(7-methyl-1-benzofuran-2-yl)-2-nitroethanol
CID 132500627

Frequently Asked Questions

What is the IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane?
The IUPAC name of 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane (CID 144911088) is 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane.
What is the SMILES notation for 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane?
The canonical SMILES for 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane is CC.Cc1cc(C)c(C(O)C[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane?
The InChIKey is RNVFPKZOTREFDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO3.C2H6/c1-6-3-7(2)10(8(11)4-6)9(13)5-12(14)15;1-2/h3-4,9,13H,5H2,1-2H3;1-2H3.
What are the key properties of 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane?
1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane has a molecular weight of 259.73 g/mol, XLogP of 3.29, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-chloro-4,6-dimethylphenyl)-2-nitroethanol;ethane is sourced from PubChem (CID 144911088), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).