(3-nitro-4-propan-2-yloxyphenyl)methanol

C10H13NO4 — CID 28963964

IUPAC(3-nitro-4-propan-2-yloxyphenyl)methanol
SMILESCC(C)Oc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4/c1-7(2)15-10-4-3-8(6-12)5-9(10)11(13)14/h3-5,7,12H,6H2,1-2H3
InChIKeyUPASQEQDCGBXOR-UHFFFAOYSA-N
MW211.22 g/mol
LogP1.87
Rot. Bonds4

About (3-nitro-4-propan-2-yloxyphenyl)methanol

(3-nitro-4-propan-2-yloxyphenyl)methanol (PubChem CID 28963964) has the molecular formula C10H13NO4 and a molecular weight of 211.22 g/mol. Its IUPAC name is (3-nitro-4-propan-2-yloxyphenyl)methanol.

Molecular Properties

Compound Name(3-nitro-4-propan-2-yloxyphenyl)methanol
PubChem CID28963964
Molecular FormulaC10H13NO4
Molecular Weight211.22 g/mol
Exact Mass211.08
IUPAC Name(3-nitro-4-propan-2-yloxyphenyl)methanol
SMILESCC(C)Oc1ccc(CO)cc1[N+](=O)[O-]
InChIInChI=1S/C10H13NO4/c1-7(2)15-10-4-3-8(6-12)5-9(10)11(13)14/h3-5,7,12H,6H2,1-2H3
InChIKeyUPASQEQDCGBXOR-UHFFFAOYSA-N
XLogP1.87
TPSA72.60 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500211.22
LogP ≤ 51.87
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'}

Analyze (3-nitro-4-propan-2-yloxyphenyl)methanol with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

4-(bromomethyl)-2-nitro-1-propan-2-yloxybenzene
CID 43141644
2-[4-(hydroxymethyl)-2-nitrophenoxy]butanamide
CID 55132583
2-[4-(hydroxymethyl)-2-nitrophenoxy]-N-propan-2-ylacetamide
CID 43319790
1-[4-(hydroxymethyl)-2-nitrophenoxy]-3-methoxypropan-2-ol
CID 63929267
3-nitro-4-propan-2-yloxybenzoyl chloride
CID 164518818
2-fluoro-1-(3-nitro-4-propan-2-yloxyphenyl)ethanone
CID 118247634
[4-(2-methylsulfanylphenoxy)-3-nitrophenyl]methanol
CID 63648194
[4-(3-methylsulfanylpropoxy)-3-nitrophenyl]methanol
CID 113473745
[4-(2,5-dimethylphenoxy)-3-nitrophenyl]methanol
CID 28964150
1-[4-(hydroxymethyl)-2-nitrophenyl]ethanone
CID 58723940
4-(bromomethyl)-1-nitro-2-propan-2-yloxybenzene
CID 62115041
[4-[2-(hydroxymethyl)phenoxy]-3-nitrophenyl]methanol
CID 63653967

Frequently Asked Questions

What is the IUPAC name of (3-nitro-4-propan-2-yloxyphenyl)methanol?
The IUPAC name of (3-nitro-4-propan-2-yloxyphenyl)methanol (CID 28963964) is (3-nitro-4-propan-2-yloxyphenyl)methanol.
What is the SMILES notation for (3-nitro-4-propan-2-yloxyphenyl)methanol?
The canonical SMILES for (3-nitro-4-propan-2-yloxyphenyl)methanol is CC(C)Oc1ccc(CO)cc1[N+](=O)[O-].
What is the InChIKey of (3-nitro-4-propan-2-yloxyphenyl)methanol?
The InChIKey is UPASQEQDCGBXOR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H13NO4/c1-7(2)15-10-4-3-8(6-12)5-9(10)11(13)14/h3-5,7,12H,6H2,1-2H3.
What are the key properties of (3-nitro-4-propan-2-yloxyphenyl)methanol?
(3-nitro-4-propan-2-yloxyphenyl)methanol has a molecular weight of 211.22 g/mol, XLogP of 1.87, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitro-4-propan-2-yloxyphenyl)methanol is sourced from PubChem (CID 28963964), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).