1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene

C12H15ClN2O4 — CID 20557073

IUPAC1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
SMILESCc1c(Cl)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h1-5H3
InChIKeyFLGCGCPELSLNRW-UHFFFAOYSA-N
MW286.72 g/mol
LogP4.07
Rot. Bonds2

About 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene

1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene (PubChem CID 20557073) has the molecular formula C12H15ClN2O4 and a molecular weight of 286.72 g/mol. Its IUPAC name is 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene.

Molecular Properties

Compound Name1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
PubChem CID20557073
Molecular FormulaC12H15ClN2O4
Molecular Weight286.72 g/mol
Exact Mass286.07
IUPAC Name1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene
SMILESCc1c(Cl)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-]
InChIInChI=1S/C12H15ClN2O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h1-5H3
InChIKeyFLGCGCPELSLNRW-UHFFFAOYSA-N
XLogP4.07
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500286.72
LogP ≤ 54.07
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

Musk Xylene
CID 62329
2-Chloro-1,3,5-trimethyl-4-nitrobenzene
CID 292826
1,3-Dimethyl-5-(2-methylbutan-2-yl)-2,4,6-trinitrobenzene
CID 314175
1,3,5-Tritert-butyl-2,4,6-trinitrobenzene
CID 17833099
3-Chloro-2,6-diethyl-5-nitro-phenylamine
CID 59800724
1,2-Dichloro-3,5-dinitro-4,6-di(propan-2-yl)benzene
CID 85626482
Sodium 1-tert-butyl-3,5-dimethyl-2,4,6-trinitrobenzene
CID 87749931
CID 158009732
CID 158009732
1-Chloro-2,4-dimethyl-5-nitro-3,6-dipropylbenzene
CID 163413517
1,3-Ditert-butyl-2-chloro-4-nitrobenzene
CID 826116
1-tert-butyl-3-methyl-5-(114C)methyl-2,4,6-trinitrobenzene
CID 10266736
1,3-Ditert-butyl-4-chloro-2-nitrobenzene
CID 11958963

Frequently Asked Questions

What is the IUPAC name of 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene?
The IUPAC name of 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene (CID 20557073) is 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene.
What is the SMILES notation for 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene?
The canonical SMILES for 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene is Cc1c(Cl)c(C)c([N+](=O)[O-])c(C(C)(C)C)c1[N+](=O)[O-].
What is the InChIKey of 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene?
The InChIKey is FLGCGCPELSLNRW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15ClN2O4/c1-6-9(13)7(2)11(15(18)19)8(12(3,4)5)10(6)14(16)17/h1-5H3.
What are the key properties of 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene?
1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene has a molecular weight of 286.72 g/mol, XLogP of 4.07, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-tert-butyl-4-chloro-3,5-dimethyl-2,6-dinitrobenzene is sourced from PubChem (CID 20557073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).