4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene

C10H11BrN2O4 — CID 131860998

IUPAC4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
SMILESCc1c([N+](=O)[O-])cc(C(C)C)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-5(2)7-4-8(12(14)15)6(3)10(9(7)11)13(16)17/h4-5H,1-3H3
InChIKeyRAQYFYXMLMESCJ-UHFFFAOYSA-N
MW303.11 g/mol
LogP3.70
Rot. Bonds3

About 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene

4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene (PubChem CID 131860998) has the molecular formula C10H11BrN2O4 and a molecular weight of 303.11 g/mol. Its IUPAC name is 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene.

Molecular Properties

Compound Name4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
PubChem CID131860998
Molecular FormulaC10H11BrN2O4
Molecular Weight303.11 g/mol
Exact Mass301.99
IUPAC Name4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
SMILESCc1c([N+](=O)[O-])cc(C(C)C)c(Br)c1[N+](=O)[O-]
InChIInChI=1S/C10H11BrN2O4/c1-5(2)7-4-8(12(14)15)6(3)10(9(7)11)13(16)17/h4-5H,1-3H3
InChIKeyRAQYFYXMLMESCJ-UHFFFAOYSA-N
XLogP3.70
TPSA86.28 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.11
LogP ≤ 53.70
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

4-chloro-2-methyl-1,3-dinitro-5-propan-2-ylbenzene
CID 131861051
2,4-dimethyl-1,3-dinitro-5-pentan-2-ylbenzene
CID 117059498
6-bromo-2,3-dimethyl-4-nitroaniline
CID 71650966
4-nitro-2,5-di(propan-2-yl)aniline
CID 21491970
1,2-dimethyl-4-nitro-5-propan-2-ylbenzene
CID 20588165
2-bromo-3,5-dimethyl-4-nitroaniline
CID 139035534
3-methyl-6-nitro-2,4-di(propan-2-yl)phenol
CID 23403382
5-methyl-4-nitro-2-propan-2-ylphenol
CID 713200
1,2-dinitro-3-propan-2-ylbenzene
CID 14670542
3-bromo-2,4-dimethyl-6-nitroaniline
CID 5197660
1-bromo-5-(1-bromoethyl)-2-methyl-3-nitrobenzene
CID 130140692
4-methyl-3,5-dinitroaniline
CID 29574

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
The IUPAC name of 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene (CID 131860998) is 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene.
What is the SMILES notation for 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
The canonical SMILES for 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene is Cc1c([N+](=O)[O-])cc(C(C)C)c(Br)c1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
The InChIKey is RAQYFYXMLMESCJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H11BrN2O4/c1-5(2)7-4-8(12(14)15)6(3)10(9(7)11)13(16)17/h4-5H,1-3H3.
What are the key properties of 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene?
4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene has a molecular weight of 303.11 g/mol, XLogP of 3.70, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-methyl-1,3-dinitro-5-propan-2-ylbenzene is sourced from PubChem (CID 131860998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).