2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene

C12H15BrClNO2 — CID 115472121

IUPAC2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
SMILESCC(C)CC(Br)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrClNO2/c1-8(2)5-10(13)6-9-7-11(14)3-4-12(9)15(16)17/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyASPHTUFYPJRHBN-UHFFFAOYSA-N
MW320.61 g/mol
LogP4.60
Rot. Bonds5

About 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene

2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene (PubChem CID 115472121) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene.

Molecular Properties

Compound Name2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
PubChem CID115472121
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene
SMILESCC(C)CC(Br)Cc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C12H15BrClNO2/c1-8(2)5-10(13)6-9-7-11(14)3-4-12(9)15(16)17/h3-4,7-8,10H,5-6H2,1-2H3
InChIKeyASPHTUFYPJRHBN-UHFFFAOYSA-N
XLogP4.60
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 54.60
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

2-[2-(1-bromoethyl)-3-methylbutyl]-4-chloro-1-nitrobenzene
CID 79580937
1-(5-chloro-2-nitrophenyl)-N,2-dimethylpentan-3-amine
CID 79580923
3-[(5-chloro-2-nitrophenyl)methyl]-N-ethyl-4-methylpentan-2-amine
CID 79580574
1-(5-chloro-2-nitrophenyl)-4-methylpentan-3-one
CID 79580919
5-chloro-3-[(5-chloro-2-nitrophenyl)methyl]pentan-2-one
CID 103344135
1-(5-chloro-2-nitrophenyl)-N-ethyl-3,3-dimethylbutan-2-amine
CID 115472054
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
4-(5-chloro-2-nitrophenyl)-3-methoxybutanoic acid
CID 138688122
N-[(5-chloro-2-nitrophenyl)methyl]-3,3-dimethylbutan-2-amine
CID 115670389
1-[(5-chloro-2-nitrophenyl)methylsulfonyl]propan-2-amine
CID 81189904
2-(5-chloro-2-nitrophenyl)-4-methylpentanoic acid
CID 113428036
5-[(5-chloro-2-nitrophenyl)methylamino]-4-methylpentan-2-ol
CID 111448882

Frequently Asked Questions

What is the IUPAC name of 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene?
The IUPAC name of 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene (CID 115472121) is 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene.
What is the SMILES notation for 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene?
The canonical SMILES for 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene is CC(C)CC(Br)Cc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene?
The InChIKey is ASPHTUFYPJRHBN-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c1-8(2)5-10(13)6-9-7-11(14)3-4-12(9)15(16)17/h3-4,7-8,10H,5-6H2,1-2H3.
What are the key properties of 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene?
2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene has a molecular weight of 320.61 g/mol, XLogP of 4.60, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2-bromo-4-methylpentyl)-4-chloro-1-nitrobenzene is sourced from PubChem (CID 115472121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).