1,3-dinitropropan-2-ylbenzene

C9H10N2O4 — CID 11735954

IUPAC1,3-dinitropropan-2-ylbenzene
SMILESO=[N+]([O-])CC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H10N2O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeySCTCOOGTIXVHQO-UHFFFAOYSA-N
MW210.19 g/mol
LogP1.32
Rot. Bonds5

About 1,3-dinitropropan-2-ylbenzene

1,3-dinitropropan-2-ylbenzene (PubChem CID 11735954) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,3-dinitropropan-2-ylbenzene.

Molecular Properties

Compound Name1,3-dinitropropan-2-ylbenzene
PubChem CID11735954
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name1,3-dinitropropan-2-ylbenzene
SMILESO=[N+]([O-])CC(C[N+](=O)[O-])c1ccccc1
InChIInChI=1S/C9H10N2O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2
InChIKeySCTCOOGTIXVHQO-UHFFFAOYSA-N
XLogP1.32
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 51.32
H-Bond Donors ≤ 50
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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Frequently Asked Questions

What is the IUPAC name of 1,3-dinitropropan-2-ylbenzene?
The IUPAC name of 1,3-dinitropropan-2-ylbenzene (CID 11735954) is 1,3-dinitropropan-2-ylbenzene.
What is the SMILES notation for 1,3-dinitropropan-2-ylbenzene?
The canonical SMILES for 1,3-dinitropropan-2-ylbenzene is O=[N+]([O-])CC(C[N+](=O)[O-])c1ccccc1.
What is the InChIKey of 1,3-dinitropropan-2-ylbenzene?
The InChIKey is SCTCOOGTIXVHQO-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c12-10(13)6-9(7-11(14)15)8-4-2-1-3-5-8/h1-5,9H,6-7H2.
What are the key properties of 1,3-dinitropropan-2-ylbenzene?
1,3-dinitropropan-2-ylbenzene has a molecular weight of 210.19 g/mol, XLogP of 1.32, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,3-dinitropropan-2-ylbenzene is sourced from PubChem (CID 11735954), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).