1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene

C11H13BrClNO2 — CID 115556389

IUPAC1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene
SMILESCCC(Br)Cc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H13BrClNO2/c1-3-9(12)5-8-6-10(13)11(14(15)16)4-7(8)2/h4,6,9H,3,5H2,1-2H3
InChIKeyLFPXROAFOYNDFB-UHFFFAOYSA-N
MW306.59 g/mol
LogP4.27
Rot. Bonds4

About 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene

1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene (PubChem CID 115556389) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene.

Molecular Properties

Compound Name1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene
PubChem CID115556389
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene
SMILESCCC(Br)Cc1cc(Cl)c([N+](=O)[O-])cc1C
InChIInChI=1S/C11H13BrClNO2/c1-3-9(12)5-8-6-10(13)11(14(15)16)4-7(8)2/h4,6,9H,3,5H2,1-2H3
InChIKeyLFPXROAFOYNDFB-UHFFFAOYSA-N
XLogP4.27
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 ≤ 54.27
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

1-chloro-5-(2-chloro-3,3-dimethylbutyl)-4-methyl-2-nitrobenzene
CID 115556380
1-(5-chloro-2-methyl-4-nitrophenyl)-N,3-dimethylbutan-2-amine
CID 115556332
2-(5-chloro-2-methyl-4-nitrophenyl)ethanethioamide
CID 90322222
1-(2-bromobutyl)-4-iodo-2-nitrobenzene
CID 66079983
1-(5-chloro-2-methyl-4-nitrophenyl)-3-methoxypropan-2-one
CID 115556302
1-chloro-2,4-dinitro-5-propylbenzene
CID 58056273
5-chloro-2-methyl-4-nitrobenzoyl chloride
CID 130894984
2-[(5-chloro-2-methyl-4-nitroanilino)methyl]butanoic acid
CID 113334495
1-chloro-4-methyl-2-nitro-5-(trifluoromethyl)benzene
CID 91757389
1-chloro-5-(difluoromethoxy)-4-methyl-2-nitrobenzene
CID 118850656
1-[5-(5-chloro-2-methyl-4-nitrophenyl)furan-2-yl]propan-1-ol
CID 104668330
2-bromo-N-(3-chloro-4-nitrophenyl)butanamide
CID 82864976

Frequently Asked Questions

What is the IUPAC name of 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene?
The IUPAC name of 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene (CID 115556389) is 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene.
What is the SMILES notation for 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene?
The canonical SMILES for 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene is CCC(Br)Cc1cc(Cl)c([N+](=O)[O-])cc1C.
What is the InChIKey of 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene?
The InChIKey is LFPXROAFOYNDFB-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-3-9(12)5-8-6-10(13)11(14(15)16)4-7(8)2/h4,6,9H,3,5H2,1-2H3.
What are the key properties of 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene?
1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene has a molecular weight of 306.59 g/mol, XLogP of 4.27, 4 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-bromobutyl)-5-chloro-2-methyl-4-nitrobenzene is sourced from PubChem (CID 115556389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).