1-(1,3-dinitrobutan-2-yl)-4-methylbenzene

C11H14N2O4 — CID 102516673

IUPAC1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(C[N+](=O)[O-])C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-8-3-5-10(6-4-8)11(7-12(14)15)9(2)13(16)17/h3-6,9,11H,7H2,1-2H3
InChIKeyCBQQFBXYGXJQPH-UHFFFAOYSA-N
MW238.24 g/mol
LogP2.02
Rot. Bonds5

About 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene

1-(1,3-dinitrobutan-2-yl)-4-methylbenzene (PubChem CID 102516673) has the molecular formula C11H14N2O4 and a molecular weight of 238.24 g/mol. Its IUPAC name is 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene.

Molecular Properties

Compound Name1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
PubChem CID102516673
Molecular FormulaC11H14N2O4
Molecular Weight238.24 g/mol
Exact Mass238.10
IUPAC Name1-(1,3-dinitrobutan-2-yl)-4-methylbenzene
SMILESCc1ccc(C(C[N+](=O)[O-])C(C)[N+](=O)[O-])cc1
InChIInChI=1S/C11H14N2O4/c1-8-3-5-10(6-4-8)11(7-12(14)15)9(2)13(16)17/h3-6,9,11H,7H2,1-2H3
InChIKeyCBQQFBXYGXJQPH-UHFFFAOYSA-N
XLogP2.02
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500238.24
LogP ≤ 52.02
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

2-[1-(4-methylphenyl)-2-nitroethyl]propanedioic acid
CID 155434502
1-(4-methylphenyl)-2-nitroethanol
CID 11480820
1-[bromo(nitro)methyl]-4-methylbenzene
CID 13168140
1-chloro-4-[(2S,3S)-3-(4-chlorophenyl)-1,4-dinitrobutan-2-yl]benzene
CID 135062233
1-methyl-4-(2-methyl-3-nitropropyl)benzene
CID 143236212
(2S,3S)-2-(1,3-dioxoisoindol-2-yl)-3-(4-methylphenyl)-4-nitrobutanal
CID 102151418
1-[(2S,3S)-1,3-dinitrobutan-2-yl]-3-methoxybenzene
CID 177471411
(1E,6E)-4-[(1S)-1-(4-methylphenyl)-2-nitroethyl]-1,7-diphenylhepta-1,6-diene-3,5-dione
CID 53349025
3,5-dimethyl-1-[(1S)-1-(4-methylphenyl)-2-nitroethyl]pyrazole
CID 698192
N-[(1R,2R)-1-(4-methylphenyl)-2-nitropropyl]aniline
CID 102422262
2-(1,3-dinitrobutan-2-yl)furan
CID 73035350
(2R,3R)-3-(4-methoxyphenyl)-2-methyl-4-nitrobutanal
CID 102161157

Frequently Asked Questions

What is the IUPAC name of 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene?
The IUPAC name of 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene (CID 102516673) is 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene.
What is the SMILES notation for 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene?
The canonical SMILES for 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene is Cc1ccc(C(C[N+](=O)[O-])C(C)[N+](=O)[O-])cc1.
What is the InChIKey of 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene?
The InChIKey is CBQQFBXYGXJQPH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H14N2O4/c1-8-3-5-10(6-4-8)11(7-12(14)15)9(2)13(16)17/h3-6,9,11H,7H2,1-2H3.
What are the key properties of 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene?
1-(1,3-dinitrobutan-2-yl)-4-methylbenzene has a molecular weight of 238.24 g/mol, XLogP of 2.02, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(1,3-dinitrobutan-2-yl)-4-methylbenzene is sourced from PubChem (CID 102516673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).