4-bromo-2-(2-chloropentyl)-1-nitrobenzene

C11H13BrClNO2 — CID 65342515

IUPAC4-bromo-2-(2-chloropentyl)-1-nitrobenzene
SMILESCCCC(Cl)Cc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO2/c1-2-3-10(13)7-8-6-9(12)4-5-11(8)14(15)16/h4-6,10H,2-3,7H2,1H3
InChIKeyUBCJYIVNXJHDOU-UHFFFAOYSA-N
MW306.59 g/mol
LogP4.31
Rot. Bonds5

About 4-bromo-2-(2-chloropentyl)-1-nitrobenzene

4-bromo-2-(2-chloropentyl)-1-nitrobenzene (PubChem CID 65342515) has the molecular formula C11H13BrClNO2 and a molecular weight of 306.59 g/mol. Its IUPAC name is 4-bromo-2-(2-chloropentyl)-1-nitrobenzene.

Molecular Properties

Compound Name4-bromo-2-(2-chloropentyl)-1-nitrobenzene
PubChem CID65342515
Molecular FormulaC11H13BrClNO2
Molecular Weight306.59 g/mol
Exact Mass304.98
IUPAC Name4-bromo-2-(2-chloropentyl)-1-nitrobenzene
SMILESCCCC(Cl)Cc1cc(Br)ccc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO2/c1-2-3-10(13)7-8-6-9(12)4-5-11(8)14(15)16/h4-6,10H,2-3,7H2,1H3
InChIKeyUBCJYIVNXJHDOU-UHFFFAOYSA-N
XLogP4.31
TPSA43.14 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.59
LogP ≤ 54.31
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-2-(2-chloro-2-phenylethyl)-1-nitrobenzene
CID 65342405
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
1-(5-bromo-2-nitrophenyl)-N,3,3-trimethylbutan-2-amine
CID 65342234
1-(2-chloropentyl)-4-methylsulfonyl-2-nitrobenzene
CID 63203175
2-(3-chlorohexyl)-4-fluoro-1-nitrobenzene
CID 55135169
4-(2-chloropentyl)-2-ethoxy-1-nitrobenzene
CID 63678184
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
5-(2-chloropentyl)-2-methyl-6-nitro-1,3-benzothiazole
CID 63202898
1-(2-chloropentyl)-2-(difluoromethyl)-4-nitrobenzene
CID 55260231
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
1-[(4-bromo-2-nitrophenyl)methylamino]pentan-2-ol
CID 114381555

Frequently Asked Questions

What is the IUPAC name of 4-bromo-2-(2-chloropentyl)-1-nitrobenzene?
The IUPAC name of 4-bromo-2-(2-chloropentyl)-1-nitrobenzene (CID 65342515) is 4-bromo-2-(2-chloropentyl)-1-nitrobenzene.
What is the SMILES notation for 4-bromo-2-(2-chloropentyl)-1-nitrobenzene?
The canonical SMILES for 4-bromo-2-(2-chloropentyl)-1-nitrobenzene is CCCC(Cl)Cc1cc(Br)ccc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-2-(2-chloropentyl)-1-nitrobenzene?
The InChIKey is UBCJYIVNXJHDOU-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO2/c1-2-3-10(13)7-8-6-9(12)4-5-11(8)14(15)16/h4-6,10H,2-3,7H2,1H3.
What are the key properties of 4-bromo-2-(2-chloropentyl)-1-nitrobenzene?
4-bromo-2-(2-chloropentyl)-1-nitrobenzene has a molecular weight of 306.59 g/mol, XLogP of 4.31, 5 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-2-(2-chloropentyl)-1-nitrobenzene is sourced from PubChem (CID 65342515), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).