4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene

C11H13BrClNO2 — CID 114382432

IUPAC4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
SMILESCC(Cl)C(C)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO2/c1-7(8(2)13)5-9-3-4-10(12)6-11(9)14(15)16/h3-4,6-8H,5H2,1-2H3
InChIKeyKAJDFHBPLJMBJT-UHFFFAOYSA-N
MW306.59 g/mol
LogP4.16
Rot. Bonds4

About 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene

4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene (PubChem CID 114382432) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
PubChem CID114382432
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
SMILESCC(Cl)C(C)Cc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO2/c1-7(8(2)13)5-9-3-4-10(12)6-11(9)14(15)16/h3-4,6-8H,5H2,1-2H3
InChIKeyKAJDFHBPLJMBJT-UHFFFAOYSA-N
XLogP4.16
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 54.16
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 114381986
N-[(4-bromo-2-nitrophenyl)methyl]-2-methylpropan-1-amine
CID 114380940
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
1-(4-bromo-2-nitrophenyl)-3-(2-chlorophenyl)propan-2-amine
CID 114382734
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
4-(4-chloro-2-nitrophenyl)-3-methylbutan-2-amine
CID 62101611
3-(4-bromo-2-nitrophenyl)-2-cyclopentylpropanoic acid
CID 114382169

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene (CID 114382432) is 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene is CC(Cl)C(C)Cc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene?
The InChIKey is KAJDFHBPLJMBJT-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-7(8(2)13)5-9-3-4-10(12)6-11(9)14(15)16/h3-4,6-8H,5H2,1-2H3.
What are the key properties of 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene?
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene has a molecular weight of 306.59 g/mol, XLogP of 4.16, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene is sourced from PubChem (CID 114382432), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).