1-nitro-2-(2-nitropropan-2-yl)benzene

C9H10N2O4 — CID 87409221

IUPAC1-nitro-2-(2-nitropropan-2-yl)benzene
SMILESCC(C)(c1ccccc1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-9(2,11(14)15)7-5-3-4-6-8(7)10(12)13/h3-6H,1-2H3
InChIKeyXTGKWTMBQRNILH-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.11
Rot. Bonds3

About 1-nitro-2-(2-nitropropan-2-yl)benzene

1-nitro-2-(2-nitropropan-2-yl)benzene (PubChem CID 87409221) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1-nitro-2-(2-nitropropan-2-yl)benzene.

Molecular Properties

Compound Name1-nitro-2-(2-nitropropan-2-yl)benzene
PubChem CID87409221
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name1-nitro-2-(2-nitropropan-2-yl)benzene
SMILESCC(C)(c1ccccc1[N+](=O)[O-])[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-9(2,11(14)15)7-5-3-4-6-8(7)10(12)13/h3-6H,1-2H3
InChIKeyXTGKWTMBQRNILH-UHFFFAOYSA-N
XLogP2.11
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.19
LogP ≤ 52.11
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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Related Compounds

2-(2-nitropropan-2-yl)aniline
CID 88732473
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
1-[dinitro(phenyl)methyl]-2-nitrobenzene
CID 88645893
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
CID 130719593
1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
[1-chloro-1-(2-nitrophenyl)ethyl] formate
CID 54069699
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
(2-nitrophenyl)-(2-nitropropan-2-yl)diazene
CID 15025181
sodium dinitro-(2-nitrophenyl)methanesulfonate
CID 139815754
2-methyl-2-(2-nitrophenyl)butanedioic acid
CID 117050108

Frequently Asked Questions

What is the IUPAC name of 1-nitro-2-(2-nitropropan-2-yl)benzene?
The IUPAC name of 1-nitro-2-(2-nitropropan-2-yl)benzene (CID 87409221) is 1-nitro-2-(2-nitropropan-2-yl)benzene.
What is the SMILES notation for 1-nitro-2-(2-nitropropan-2-yl)benzene?
The canonical SMILES for 1-nitro-2-(2-nitropropan-2-yl)benzene is CC(C)(c1ccccc1[N+](=O)[O-])[N+](=O)[O-].
What is the InChIKey of 1-nitro-2-(2-nitropropan-2-yl)benzene?
The InChIKey is XTGKWTMBQRNILH-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-9(2,11(14)15)7-5-3-4-6-8(7)10(12)13/h3-6H,1-2H3.
What are the key properties of 1-nitro-2-(2-nitropropan-2-yl)benzene?
1-nitro-2-(2-nitropropan-2-yl)benzene has a molecular weight of 210.19 g/mol, XLogP of 2.11, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-nitro-2-(2-nitropropan-2-yl)benzene is sourced from PubChem (CID 87409221), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).