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

C11H13BrClNO3 — CID 114382451

IUPAC4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
SMILESCOCC(Cl)CCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO3/c1-17-7-10(13)5-3-8-2-4-9(12)6-11(8)14(15)16/h2,4,6,10H,3,5,7H2,1H3
InChIKeyDBSISCZVPQQJOH-UHFFFAOYSA-N
MW322.59 g/mol
LogP3.54
Rot. Bonds6

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

4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene (PubChem CID 114382451) has the molecular formula C11H13BrClNO3 and a molecular weight of 322.59 g/mol. Its IUPAC name is 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
PubChem CID114382451
Molecular FormulaC11H13BrClNO3
Molecular Weight322.59 g/mol
Exact Mass320.98
IUPAC Name4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
SMILESCOCC(Cl)CCc1ccc(Br)cc1[N+](=O)[O-]
InChIInChI=1S/C11H13BrClNO3/c1-17-7-10(13)5-3-8-2-4-9(12)6-11(8)14(15)16/h2,4,6,10H,3,5,7H2,1H3
InChIKeyDBSISCZVPQQJOH-UHFFFAOYSA-N
XLogP3.54
TPSA52.37 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500322.59
LogP ≤ 53.54
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

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

N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
3-[(4-bromo-2-nitrophenyl)methylamino]-4-methoxybutan-1-ol
CID 106156719
2-[(4-bromo-2-nitrophenyl)methylamino]-3-methoxypropan-1-ol
CID 106187364
4-bromo-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
1-(3-chloropentyl)-2,4-dinitrobenzene
CID 66221149
4-bromo-2-(3-methoxypropyl)-1-nitrobenzene
CID 158957657
4-bromo-2-(3-methylbutyl)-1-nitrobenzene
CID 58195289
4-bromo-2-(2-chloropentyl)-1-nitrobenzene
CID 65342515
1-(2-chloro-3-methoxypropyl)-2-nitrobenzene
CID 63205567
methyl 2-amino-4-[(4-bromo-2-nitrophenyl)methylsulfanyl]butanoate
CID 114381671
4-bromo-N-(2-methoxyethyl)-2-nitro-N-propan-2-ylaniline
CID 82959767

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene (CID 114382451) is 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene is COCC(Cl)CCc1ccc(Br)cc1[N+](=O)[O-].
What is the InChIKey of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene?
The InChIKey is DBSISCZVPQQJOH-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13BrClNO3/c1-17-7-10(13)5-3-8-2-4-9(12)6-11(8)14(15)16/h2,4,6,10H,3,5,7H2,1H3.
What are the key properties of 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene?
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene has a molecular weight of 322.59 g/mol, XLogP of 3.54, 6 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene is sourced from PubChem (CID 114382451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).