2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene

C13H18N2O4 — CID 117059498

IUPAC2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
SMILESCCCC(C)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O4/c1-5-6-8(2)11-7-12(14(16)17)10(4)13(9(11)3)15(18)19/h7-8H,5-6H2,1-4H3
InChIKeyQQSLOXJMJXLRMV-UHFFFAOYSA-N
MW266.30 g/mol
LogP4.02
Rot. Bonds5

About 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene

2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene (PubChem CID 117059498) has the molecular formula C13H18N2O4 and a molecular weight of 266.30 g/mol. Its IUPAC name is 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene.

Molecular Properties

Compound Name2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
PubChem CID117059498
Molecular FormulaC13H18N2O4
Molecular Weight266.30 g/mol
Exact Mass266.13
IUPAC Name2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
SMILESCCCC(C)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C
InChIInChI=1S/C13H18N2O4/c1-5-6-8(2)11-7-12(14(16)17)10(4)13(9(11)3)15(18)19/h7-8H,5-6H2,1-4H3
InChIKeyQQSLOXJMJXLRMV-UHFFFAOYSA-N
XLogP4.02
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500266.30
LogP ≤ 54.02
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

4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131860998
1-butan-2-yl-4-methyl-2-nitrobenzene
CID 58516403
(3-methyl-2,6-dinitro-4-octan-4-ylphenyl) hydrogen carbonate
CID 163651840
1-butylsulfonyl-2,4-dimethyl-3,5-dinitrobenzene
CID 14438873
2,4-dimethyl-1-methylsulfonyl-3,5-dinitrobenzene
CID 14438868
3-methyl-4-methylsulfonyl-2,6-dinitro-N-pentan-2-ylaniline
CID 23335968
4-nitro-5-pentan-2-yl-1H-pyrazole
CID 165474911
1-fluoro-2,4-dinitro-5-[(2S)-octan-2-yl]benzene
CID 100994732
3-butan-2-yl-N,N,4-trimethyl-2,6-dinitroaniline
CID 20563849
4-ethyl-3-methyl-2,6-dinitro-N-propan-2-ylaniline
CID 12767767
1-butan-2-yl-2-chloro-4-methyl-3-nitro-5-(trifluoromethyl)benzene
CID 143880366

Frequently Asked Questions

What is the IUPAC name of 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene?
The IUPAC name of 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene (CID 117059498) is 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene.
What is the SMILES notation for 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene?
The canonical SMILES for 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene is CCCC(C)c1cc([N+](=O)[O-])c(C)c([N+](=O)[O-])c1C.
What is the InChIKey of 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene?
The InChIKey is QQSLOXJMJXLRMV-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H18N2O4/c1-5-6-8(2)11-7-12(14(16)17)10(4)13(9(11)3)15(18)19/h7-8H,5-6H2,1-4H3.
What are the key properties of 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene?
2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene has a molecular weight of 266.30 g/mol, XLogP of 4.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene is sourced from PubChem (CID 117059498), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).