1,2-dinitro-3-propan-2-ylbenzene

C9H10N2O4 — CID 14670542

IUPAC1,2-dinitro-3-propan-2-ylbenzene
SMILESCC(C)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-6(2)7-4-3-5-8(10(12)13)9(7)11(14)15/h3-6H,1-2H3
InChIKeyFQTIFYGSNRPLGS-UHFFFAOYSA-N
MW210.19 g/mol
LogP2.63
Rot. Bonds3

About 1,2-dinitro-3-propan-2-ylbenzene

1,2-dinitro-3-propan-2-ylbenzene (PubChem CID 14670542) has the molecular formula C9H10N2O4 and a molecular weight of 210.19 g/mol. Its IUPAC name is 1,2-dinitro-3-propan-2-ylbenzene.

Molecular Properties

Compound Name1,2-dinitro-3-propan-2-ylbenzene
PubChem CID14670542
Molecular FormulaC9H10N2O4
Molecular Weight210.19 g/mol
Exact Mass210.06
IUPAC Name1,2-dinitro-3-propan-2-ylbenzene
SMILESCC(C)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C9H10N2O4/c1-6(2)7-4-3-5-8(10(12)13)9(7)11(14)15/h3-6H,1-2H3
InChIKeyFQTIFYGSNRPLGS-UHFFFAOYSA-N
XLogP2.63
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 ≤ 52.63
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-fluoro-1-nitro-3-propan-2-ylbenzene
CID 59860466
hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-[1-(2,3-dinitrophenoxy)ethoxy]-2,3-dinitrobenzene
CID 154083486
1-(2,3-dinitrophenyl)pentan-1-ol
CID 89488516
3-nitro-2-(2-propan-2-ylphenyl)phenol
CID 150628369
N-(2-nitro-6-propan-2-ylphenyl)acetamide
CID 45074590
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-(2,3-dinitrophenyl)sulfanyl-2,3-dinitrobenzene
CID 54456193
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
(1S)-1-(2-methyl-3-nitrophenyl)ethanamine
CID 96955479
N-nitronitramide;1,2,3-trinitrobenzene
CID 175346850
N-methyl-2,3-dinitroaniline
CID 12620251

Frequently Asked Questions

What is the IUPAC name of 1,2-dinitro-3-propan-2-ylbenzene?
The IUPAC name of 1,2-dinitro-3-propan-2-ylbenzene (CID 14670542) is 1,2-dinitro-3-propan-2-ylbenzene.
What is the SMILES notation for 1,2-dinitro-3-propan-2-ylbenzene?
The canonical SMILES for 1,2-dinitro-3-propan-2-ylbenzene is CC(C)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1,2-dinitro-3-propan-2-ylbenzene?
The InChIKey is FQTIFYGSNRPLGS-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H10N2O4/c1-6(2)7-4-3-5-8(10(12)13)9(7)11(14)15/h3-6H,1-2H3.
What are the key properties of 1,2-dinitro-3-propan-2-ylbenzene?
1,2-dinitro-3-propan-2-ylbenzene has a molecular weight of 210.19 g/mol, XLogP of 2.63, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1,2-dinitro-3-propan-2-ylbenzene is sourced from PubChem (CID 14670542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).