1-(6-bromohexyl)-4-chloro-2-nitrobenzene

C12H15BrClNO2 — CID 10734509

IUPAC1-(6-bromohexyl)-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1CCCCCCBr
InChIInChI=1S/C12H15BrClNO2/c13-8-4-2-1-3-5-10-6-7-11(14)9-12(10)15(16)17/h6-7,9H,1-5,8H2
InChIKeyGBXORXFIKOJZKB-UHFFFAOYSA-N
MW320.61 g/mol
LogP4.75
Rot. Bonds7

About 1-(6-bromohexyl)-4-chloro-2-nitrobenzene

1-(6-bromohexyl)-4-chloro-2-nitrobenzene (PubChem CID 10734509) has the molecular formula C12H15BrClNO2 and a molecular weight of 320.61 g/mol. Its IUPAC name is 1-(6-bromohexyl)-4-chloro-2-nitrobenzene.

Molecular Properties

Compound Name1-(6-bromohexyl)-4-chloro-2-nitrobenzene
PubChem CID10734509
Molecular FormulaC12H15BrClNO2
Molecular Weight320.61 g/mol
Exact Mass319.00
IUPAC Name1-(6-bromohexyl)-4-chloro-2-nitrobenzene
SMILESO=[N+]([O-])c1cc(Cl)ccc1CCCCCCBr
InChIInChI=1S/C12H15BrClNO2/c13-8-4-2-1-3-5-10-6-7-11(14)9-12(10)15(16)17/h6-7,9H,1-5,8H2
InChIKeyGBXORXFIKOJZKB-UHFFFAOYSA-N
XLogP4.75
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds7
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.61
LogP ≤ 54.75
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'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-(3-bromopropyl)-4-chloro-2-nitrobenzene
CID 118835847
1-(2-bromo-2-chloroethyl)-4-chloro-2-nitrobenzene
CID 12958684
N-(5-bromopentyl)-4-chloro-2-nitrobenzamide
CID 107322126
4-chloro-N-[(4-chloro-2-nitrophenyl)methyl]aniline
CID 62101079
3-[(4-chloro-2-nitrophenyl)methoxy]propan-1-amine
CID 62344232
1-(4-chloro-2-nitrophenyl)pentan-3-ol
CID 62100784
1-bromo-4-chloro-2-nitrobenzene
CID 2794904
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
1-(butoxymethyl)-4-chloro-2-nitrobenzene
CID 91725296
N-[2-(4-chloro-2-nitrophenyl)ethyl]-2-methylpropan-1-amine
CID 62549710
3-(4-chloro-2-nitrophenyl)-N,N-diethylpropanamide
CID 165349117
3-[(4-chloro-2-nitrophenyl)methoxy]azetidine
CID 63106816

Frequently Asked Questions

What is the IUPAC name of 1-(6-bromohexyl)-4-chloro-2-nitrobenzene?
The IUPAC name of 1-(6-bromohexyl)-4-chloro-2-nitrobenzene (CID 10734509) is 1-(6-bromohexyl)-4-chloro-2-nitrobenzene.
What is the SMILES notation for 1-(6-bromohexyl)-4-chloro-2-nitrobenzene?
The canonical SMILES for 1-(6-bromohexyl)-4-chloro-2-nitrobenzene is O=[N+]([O-])c1cc(Cl)ccc1CCCCCCBr.
What is the InChIKey of 1-(6-bromohexyl)-4-chloro-2-nitrobenzene?
The InChIKey is GBXORXFIKOJZKB-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15BrClNO2/c13-8-4-2-1-3-5-10-6-7-11(14)9-12(10)15(16)17/h6-7,9H,1-5,8H2.
What are the key properties of 1-(6-bromohexyl)-4-chloro-2-nitrobenzene?
1-(6-bromohexyl)-4-chloro-2-nitrobenzene has a molecular weight of 320.61 g/mol, XLogP of 4.75, 7 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(6-bromohexyl)-4-chloro-2-nitrobenzene is sourced from PubChem (CID 10734509), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).