3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol

C10H12ClNO4 — CID 115870766

IUPAC3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
SMILESCC(CO)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClNO4/c1-7(5-13)6-16-10-3-2-8(12(14)15)4-9(10)11/h2-4,7,13H,5-6H2,1H3
InChIKeyOWUKYQGOCFOTFC-UHFFFAOYSA-N
MW245.66 g/mol
LogP2.26
Rot. Bonds5

About 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol

3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol (PubChem CID 115870766) has the molecular formula C10H12ClNO4 and a molecular weight of 245.66 g/mol. Its IUPAC name is 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol.

Molecular Properties

Compound Name3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
PubChem CID115870766
Molecular FormulaC10H12ClNO4
Molecular Weight245.66 g/mol
Exact Mass245.05
IUPAC Name3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
SMILESCC(CO)COc1ccc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C10H12ClNO4/c1-7(5-13)6-16-10-3-2-8(12(14)15)4-9(10)11/h2-4,7,13H,5-6H2,1H3
InChIKeyOWUKYQGOCFOTFC-UHFFFAOYSA-N
XLogP2.26
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500245.66
LogP ≤ 52.26
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

3-(2-chloro-4-nitrophenoxy)-2-methylpropanenitrile
CID 66524971
2-[(2-chloro-4-nitrophenoxy)methyl]-3-methylbutane-1-sulfonyl chloride
CID 65012724
2-methyl-3-(3-nitrophenoxy)propan-1-ol
CID 115870764
2-methyl-3-(4-methyl-2-nitrophenoxy)propan-1-ol
CID 115870896
4-(2-chloro-4-nitrophenoxy)butan-2-one
CID 60666840
2-(2-chloro-4-nitrophenoxy)-N-(propan-2-ylcarbamoyl)acetamide
CID 4216081
2-(2-chloro-4-nitrophenoxy)-N-[(2R)-5-methylhexan-2-yl]acetamide
CID 8587936
2-(2-chloro-4-nitrophenoxy)-N-ethylacetamide
CID 18074297
2-(2-chloro-4-nitrophenoxy)-N-[(1S)-1-cyclopropylethyl]acetamide
CID 8587870
(2-chloro-4-nitrophenyl) acetate
CID 14345185
2-chloro-1-[(4-chlorophenyl)methoxy]-4-nitrobenzene
CID 66921922
(2R)-1-(2-methyl-4-nitrophenoxy)propan-2-ol
CID 106933183

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol?
The IUPAC name of 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol (CID 115870766) is 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol.
What is the SMILES notation for 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol?
The canonical SMILES for 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol is CC(CO)COc1ccc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol?
The InChIKey is OWUKYQGOCFOTFC-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12ClNO4/c1-7(5-13)6-16-10-3-2-8(12(14)15)4-9(10)11/h2-4,7,13H,5-6H2,1H3.
What are the key properties of 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol?
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol has a molecular weight of 245.66 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol is sourced from PubChem (CID 115870766), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).