2-methyl-3-(3-nitrophenoxy)propan-1-ol

C10H13NO4 — CID 115870764

IUPAC2-methyl-3-(3-nitrophenoxy)propan-1-ol
SMILESCC(CO)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4/c1-8(6-12)7-15-10-4-2-3-9(5-10)11(13)14/h2-5,8,12H,6-7H2,1H3
InChIKeyCFGOTOHJFFDAEZ-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.60
Rot. Bonds5

About 2-methyl-3-(3-nitrophenoxy)propan-1-ol

2-methyl-3-(3-nitrophenoxy)propan-1-ol (PubChem CID 115870764) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is 2-methyl-3-(3-nitrophenoxy)propan-1-ol.

Molecular Properties

Compound Name2-methyl-3-(3-nitrophenoxy)propan-1-ol
PubChem CID115870764
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name2-methyl-3-(3-nitrophenoxy)propan-1-ol
SMILESCC(CO)COc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H13NO4/c1-8(6-12)7-15-10-4-2-3-9(5-10)11(13)14/h2-5,8,12H,6-7H2,1H3
InChIKeyCFGOTOHJFFDAEZ-UHFFFAOYSA-N
XLogP1.60
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.60
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

1-(2-iodo-2-methoxyethoxy)-3-nitrobenzene
CID 67174257
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
3-(2-chloro-4-nitrophenoxy)-2-methylpropan-1-ol
CID 115870766
bis(1-nitro-3-[(3-nitrophenoxy)methoxy]benzene);dihydrochloride
CID 173396711
1-nitro-3-[4-(3-nitrophenoxy)butoxy]benzene
CID 606509
3-(3-chlorophenoxy)-2-methylpropan-1-ol
CID 82076436
1-[2-(bromomethyl)pentoxy]-3-nitrobenzene
CID 65011553
1-(3-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43090702
(3-nitrophenyl) 4-(2-methylpropoxy)benzoate
CID 23011610
4-(3-nitrophenoxy)butan-2-one
CID 60693072
2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475
N-[(2R)-3-methylbutan-2-yl]-2-(3-nitrophenoxy)acetamide
CID 7865052

Frequently Asked Questions

What is the IUPAC name of 2-methyl-3-(3-nitrophenoxy)propan-1-ol?
The IUPAC name of 2-methyl-3-(3-nitrophenoxy)propan-1-ol (CID 115870764) is 2-methyl-3-(3-nitrophenoxy)propan-1-ol.
What is the SMILES notation for 2-methyl-3-(3-nitrophenoxy)propan-1-ol?
The canonical SMILES for 2-methyl-3-(3-nitrophenoxy)propan-1-ol is CC(CO)COc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-3-(3-nitrophenoxy)propan-1-ol?
The InChIKey is CFGOTOHJFFDAEZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-8(6-12)7-15-10-4-2-3-9(5-10)11(13)14/h2-5,8,12H,6-7H2,1H3.
What are the key properties of 2-methyl-3-(3-nitrophenoxy)propan-1-ol?
2-methyl-3-(3-nitrophenoxy)propan-1-ol has a molecular weight of 211.22 g/mol, XLogP of 1.60, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-3-(3-nitrophenoxy)propan-1-ol is sourced from PubChem (CID 115870764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).