1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene

C12H17NO2 — CID 121011525

IUPAC1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
SMILESCC(C)C(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO2/c1-9(2)12(3,4)10-5-7-11(8-6-10)13(14)15/h5-9H,1-4H3
InChIKeyAJRBNIFAVCFALE-UHFFFAOYSA-N
MW207.27 g/mol
LogP3.53
Rot. Bonds3

About 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene

1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene (PubChem CID 121011525) has the molecular formula C12H17NO2 and a molecular weight of 207.27 g/mol. Its IUPAC name is 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene.

Molecular Properties

Compound Name1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
PubChem CID121011525
Molecular FormulaC12H17NO2
Molecular Weight207.27 g/mol
Exact Mass207.13
IUPAC Name1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene
SMILESCC(C)C(C)(C)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C12H17NO2/c1-9(2)12(3,4)10-5-7-11(8-6-10)13(14)15/h5-9H,1-4H3
InChIKeyAJRBNIFAVCFALE-UHFFFAOYSA-N
XLogP3.53
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500207.27
LogP ≤ 53.53
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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

1-tert-butyl-4-(2,3-dimethylbutan-2-yl)benzene;ethane
CID 145287481
1-(2-methylbut-3-en-2-yl)-4-nitrobenzene
CID 167337494
3-methyl-3-(4-nitrophenyl)pentanedioic acid
CID 13495587
1-[3,4-diethyl-4-(4-nitrophenyl)hexan-3-yl]-4-nitrobenzene
CID 14740493
1-[2-methyl-1-[2-methyl-2-(4-nitrophenyl)butoxy]butan-2-yl]-4-nitrobenzene
CID 57114959
2-amino-2-(4-nitrophenyl)propan-1-ol
CID 55268506
1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 58813053
1,4-bis[2-[4-(4-nitrophenoxy)phenyl]propan-2-yl]benzene
CID 15217324
[(2S)-3-hydroxy-2-methyl-2-(4-nitrophenyl)propyl] 2-methylpropanoate
CID 177451676
ethane;1,1,1-trifluoro-2-(4-nitrophenyl)propan-2-ol
CID 145146727
3-methyl-3-(4-nitrophenyl)butan-1-amine
CID 67545065
1-(2,3-dimethylbutan-2-yl)-4-methylbenzene;ethane
CID 142109558

Frequently Asked Questions

What is the IUPAC name of 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene?
The IUPAC name of 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene (CID 121011525) is 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene.
What is the SMILES notation for 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene?
The canonical SMILES for 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene is CC(C)C(C)(C)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene?
The InChIKey is AJRBNIFAVCFALE-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H17NO2/c1-9(2)12(3,4)10-5-7-11(8-6-10)13(14)15/h5-9H,1-4H3.
What are the key properties of 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene?
1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene has a molecular weight of 207.27 g/mol, XLogP of 3.53, 3 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2,3-dimethylbutan-2-yl)-4-nitrobenzene is sourced from PubChem (CID 121011525), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).