2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene

C10H10BrClN2O4 — CID 168875960

IUPAC2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H10BrClN2O4/c1-10(2,3)5-4-6(13(15)16)8(12)9(7(5)11)14(17)18/h4H,1-3H3
InChIKeyQJWHGDSNDMSHIT-UHFFFAOYSA-N
MW337.56 g/mol
LogP4.22
Rot. Bonds2

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

2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene (PubChem CID 168875960) has the molecular formula C10H10BrClN2O4 and a molecular weight of 337.56 g/mol. Its IUPAC name is 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene.

Molecular Properties

Compound Name2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
PubChem CID168875960
Molecular FormulaC10H10BrClN2O4
Molecular Weight337.56 g/mol
Exact Mass335.95
IUPAC Name2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene
SMILESCC(C)(C)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Br
InChIInChI=1S/C10H10BrClN2O4/c1-10(2,3)5-4-6(13(15)16)8(12)9(7(5)11)14(17)18/h4H,1-3H3
InChIKeyQJWHGDSNDMSHIT-UHFFFAOYSA-N
XLogP4.22
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500337.56
LogP ≤ 54.22
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

1,4-dibromo-2,5-ditert-butyl-3-nitrobenzene
CID 134935929
2,4-dibromo-3-chloro-1,5-dinitrobenzene
CID 175294119
2,6-ditert-butyl-3,4-dinitrophenol
CID 175534282
2,3,4-trichloro-1,5-dinitrobenzene
CID 22875
3-chloro-2-methyl-6-nitro-4-(trifluoromethyl)aniline
CID 89226929
4-bromo-1,2-dinitro-3,5-bis(trifluoromethyl)benzene
CID 118480839
2,4-dichloro-3-methyl-1,5-dinitrobenzene
CID 619578
4-chloro-2-(methoxymethyl)-1-methyl-3,5-dinitrobenzene
CID 20563836
4-chloro-2-methyl-3,5-dinitrobenzonitrile
CID 20563860
3-chloro-N-(2-chloroprop-2-enyl)-2,6-dinitro-4-(trifluoromethyl)aniline
CID 21413090
2-bromo-1,3,4,5-tetranitrobenzene
CID 13213783
2-bromo-5-methyl-1-nitro-3-(trifluoromethyl)benzene
CID 119015313

Frequently Asked Questions

What is the IUPAC name of 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene?
The IUPAC name of 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene (CID 168875960) is 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene.
What is the SMILES notation for 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene?
The canonical SMILES for 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene is CC(C)(C)c1cc([N+](=O)[O-])c(Cl)c([N+](=O)[O-])c1Br.
What is the InChIKey of 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene?
The InChIKey is QJWHGDSNDMSHIT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10BrClN2O4/c1-10(2,3)5-4-6(13(15)16)8(12)9(7(5)11)14(17)18/h4H,1-3H3.
What are the key properties of 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene?
2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene has a molecular weight of 337.56 g/mol, XLogP of 4.22, 2 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-1-tert-butyl-4-chloro-3,5-dinitrobenzene is sourced from PubChem (CID 168875960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).