1-(2-methylpentan-2-yl)-2,3-dinitrobenzene

C12H16N2O4 — CID 174533702

IUPAC1-(2-methylpentan-2-yl)-2,3-dinitrobenzene
SMILESCCCC(C)(C)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-4-8-12(2,3)9-6-5-7-10(13(15)16)11(9)14(17)18/h5-7H,4,8H2,1-3H3
InChIKeyMENGJADROSFLHR-UHFFFAOYSA-N
MW252.27 g/mol
LogP3.58
Rot. Bonds5

About 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene

1-(2-methylpentan-2-yl)-2,3-dinitrobenzene (PubChem CID 174533702) has the molecular formula C12H16N2O4 and a molecular weight of 252.27 g/mol. Its IUPAC name is 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene.

Molecular Properties

Compound Name1-(2-methylpentan-2-yl)-2,3-dinitrobenzene
PubChem CID174533702
Molecular FormulaC12H16N2O4
Molecular Weight252.27 g/mol
Exact Mass252.11
IUPAC Name1-(2-methylpentan-2-yl)-2,3-dinitrobenzene
SMILESCCCC(C)(C)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C12H16N2O4/c1-4-8-12(2,3)9-6-5-7-10(13(15)16)11(9)14(17)18/h5-7H,4,8H2,1-3H3
InChIKeyMENGJADROSFLHR-UHFFFAOYSA-N
XLogP3.58
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.27
LogP ≤ 53.58
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

hydrazine;1,2,3-trinitrobenzene
CID 174855794
1-(5-methyldodecan-5-yl)-2-nitrobenzene
CID 134225641
2,6-bis(2-methylpentan-2-yl)phenol
CID 19809768
2-methyl-N-(2-methylpentan-2-yl)-6-nitroaniline
CID 113471825
1-methyl-2,3-dinitrobenzene;1,2,3-trinitrobenzene
CID 19080539
1-methyl-2,3-dinitrobenzene;hydrate
CID 86587264
2-ethyl-6-(2-methylpentan-2-yl)phenol
CID 154203714
2-methyl-1-(2-nitrophenyl)pentan-2-amine
CID 65020088
2-ethyl-1-nitro-3-(trifluoromethyl)benzene
CID 121426134
1-(2,3-dinitrophenyl)pentan-1-ol
CID 89488516
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
2,3-dinitrobenzenesulfonic acid;N-methyloctadecan-1-amine
CID 173317273

Frequently Asked Questions

What is the IUPAC name of 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene?
The IUPAC name of 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene (CID 174533702) is 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene.
What is the SMILES notation for 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene?
The canonical SMILES for 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene is CCCC(C)(C)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene?
The InChIKey is MENGJADROSFLHR-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H16N2O4/c1-4-8-12(2,3)9-6-5-7-10(13(15)16)11(9)14(17)18/h5-7H,4,8H2,1-3H3.
What are the key properties of 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene?
1-(2-methylpentan-2-yl)-2,3-dinitrobenzene has a molecular weight of 252.27 g/mol, XLogP of 3.58, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methylpentan-2-yl)-2,3-dinitrobenzene is sourced from PubChem (CID 174533702), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).