4-(1,3-dinitropropan-2-yl)phenol

C9H10N2O5 — CID 71339377

IUPAC4-(1,3-dinitropropan-2-yl)phenol
SMILESO=[N+]([O-])CC(C[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C9H10N2O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8,12H,5-6H2
InChIKeyNSPJBMPRABAKOZ-UHFFFAOYSA-N
MW226.19 g/mol
LogP1.03
Rot. Bonds5

About 4-(1,3-dinitropropan-2-yl)phenol

4-(1,3-dinitropropan-2-yl)phenol (PubChem CID 71339377) has the molecular formula C9H10N2O5 and a molecular weight of 226.19 g/mol. Its IUPAC name is 4-(1,3-dinitropropan-2-yl)phenol.

Molecular Properties

Compound Name4-(1,3-dinitropropan-2-yl)phenol
PubChem CID71339377
Molecular FormulaC9H10N2O5
Molecular Weight226.19 g/mol
Exact Mass226.06
IUPAC Name4-(1,3-dinitropropan-2-yl)phenol
SMILESO=[N+]([O-])CC(C[N+](=O)[O-])c1ccc(O)cc1
InChIInChI=1S/C9H10N2O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8,12H,5-6H2
InChIKeyNSPJBMPRABAKOZ-UHFFFAOYSA-N
XLogP1.03
TPSA106.51 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500226.19
LogP ≤ 51.03
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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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Frequently Asked Questions

What is the IUPAC name of 4-(1,3-dinitropropan-2-yl)phenol?
The IUPAC name of 4-(1,3-dinitropropan-2-yl)phenol (CID 71339377) is 4-(1,3-dinitropropan-2-yl)phenol.
What is the SMILES notation for 4-(1,3-dinitropropan-2-yl)phenol?
The canonical SMILES for 4-(1,3-dinitropropan-2-yl)phenol is O=[N+]([O-])CC(C[N+](=O)[O-])c1ccc(O)cc1.
What is the InChIKey of 4-(1,3-dinitropropan-2-yl)phenol?
The InChIKey is NSPJBMPRABAKOZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O5/c12-9-3-1-7(2-4-9)8(5-10(13)14)6-11(15)16/h1-4,8,12H,5-6H2.
What are the key properties of 4-(1,3-dinitropropan-2-yl)phenol?
4-(1,3-dinitropropan-2-yl)phenol has a molecular weight of 226.19 g/mol, XLogP of 1.03, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(1,3-dinitropropan-2-yl)phenol is sourced from PubChem (CID 71339377), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).