1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene

C9H9BrClNO4 — CID 75537168

IUPAC1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
SMILESCOCCOc1cc(Br)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrClNO4/c1-15-2-3-16-9-4-6(10)7(11)5-8(9)12(13)14/h4-5H,2-3H2,1H3
InChIKeyTWNFDVCXFBHEQF-UHFFFAOYSA-N
MW310.53 g/mol
LogP3.04
Rot. Bonds5

About 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene

1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene (PubChem CID 75537168) has the molecular formula C9H9BrClNO4 and a molecular weight of 310.53 g/mol. Its IUPAC name is 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene.

Molecular Properties

Compound Name1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
PubChem CID75537168
Molecular FormulaC9H9BrClNO4
Molecular Weight310.53 g/mol
Exact Mass308.94
IUPAC Name1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
SMILESCOCCOc1cc(Br)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H9BrClNO4/c1-15-2-3-16-9-4-6(10)7(11)5-8(9)12(13)14/h4-5H,2-3H2,1H3
InChIKeyTWNFDVCXFBHEQF-UHFFFAOYSA-N
XLogP3.04
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500310.53
LogP ≤ 53.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

methyl 5-(2-bromoethoxy)-2-chloro-4-nitrobenzoate
CID 166886280
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-5-nitrobenzoyl chloride
CID 71417509
1,5-dibromo-2-chloro-4-nitrobenzene
CID 154213219
7-(2-methoxyethoxy)-6-nitroquinazoline
CID 86758317
4-ethyl-1-(2-methoxyethoxy)-2-nitrobenzene
CID 56791150
2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
CID 107501777
3-(4,5-dichloro-2-nitrophenoxy)propanal
CID 107500535
2,4-bis[2-[2-(2-methoxyethoxy)ethoxy]ethoxy]-1-nitrobenzene
CID 118410599
[3-(2-methoxyethoxy)-4-nitrophenyl]methanamine
CID 62115319
trifluoro-[4-(2-methoxyethoxy)-3-nitrophenyl]boranuide
CID 75176094
4,5-bis(2-methoxyethoxy)-2-nitrobenzoic acid
CID 23107612
2-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
CID 107501717

Frequently Asked Questions

What is the IUPAC name of 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene?
The IUPAC name of 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene (CID 75537168) is 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene.
What is the SMILES notation for 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene?
The canonical SMILES for 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene is COCCOc1cc(Br)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene?
The InChIKey is TWNFDVCXFBHEQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H9BrClNO4/c1-15-2-3-16-9-4-6(10)7(11)5-8(9)12(13)14/h4-5H,2-3H2,1H3.
What are the key properties of 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene?
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene has a molecular weight of 310.53 g/mol, XLogP of 3.04, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene is sourced from PubChem (CID 75537168), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).