(2-methyl-1,1-dinitropropan-2-yl)benzene

C10H12N2O4 — CID 88701735

IUPAC(2-methyl-1,1-dinitropropan-2-yl)benzene
SMILESCC(C)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-10(2,8-6-4-3-5-7-8)9(11(13)14)12(15)16/h3-7,9H,1-2H3
InChIKeySCPDOTFVWJKXSF-UHFFFAOYSA-N
MW224.22 g/mol
LogP1.84
Rot. Bonds4

About (2-methyl-1,1-dinitropropan-2-yl)benzene

(2-methyl-1,1-dinitropropan-2-yl)benzene (PubChem CID 88701735) has the molecular formula C10H12N2O4 and a molecular weight of 224.22 g/mol. Its IUPAC name is (2-methyl-1,1-dinitropropan-2-yl)benzene.

Molecular Properties

Compound Name(2-methyl-1,1-dinitropropan-2-yl)benzene
PubChem CID88701735
Molecular FormulaC10H12N2O4
Molecular Weight224.22 g/mol
Exact Mass224.08
IUPAC Name(2-methyl-1,1-dinitropropan-2-yl)benzene
SMILESCC(C)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C10H12N2O4/c1-10(2,8-6-4-3-5-7-8)9(11(13)14)12(15)16/h3-7,9H,1-2H3
InChIKeySCPDOTFVWJKXSF-UHFFFAOYSA-N
XLogP1.84
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500224.22
LogP ≤ 51.84
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'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 (2-methyl-1,1-dinitropropan-2-yl)benzene?
The IUPAC name of (2-methyl-1,1-dinitropropan-2-yl)benzene (CID 88701735) is (2-methyl-1,1-dinitropropan-2-yl)benzene.
What is the SMILES notation for (2-methyl-1,1-dinitropropan-2-yl)benzene?
The canonical SMILES for (2-methyl-1,1-dinitropropan-2-yl)benzene is CC(C)(c1ccccc1)C([N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of (2-methyl-1,1-dinitropropan-2-yl)benzene?
The InChIKey is SCPDOTFVWJKXSF-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12N2O4/c1-10(2,8-6-4-3-5-7-8)9(11(13)14)12(15)16/h3-7,9H,1-2H3.
What are the key properties of (2-methyl-1,1-dinitropropan-2-yl)benzene?
(2-methyl-1,1-dinitropropan-2-yl)benzene has a molecular weight of 224.22 g/mol, XLogP of 1.84, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2-methyl-1,1-dinitropropan-2-yl)benzene is sourced from PubChem (CID 88701735), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).