4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene

C10H12BrNO4 — CID 21304764

IUPAC4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
SMILESCOC(Cc1ccc(Br)cc1[N+](=O)[O-])OC
InChIInChI=1S/C10H12BrNO4/c1-15-10(16-2)5-7-3-4-8(11)6-9(7)12(13)14/h3-4,6,10H,5H2,1-2H3
InChIKeyZSWIJVMHIWZHDR-UHFFFAOYSA-N
MW290.11 g/mol
LogP2.52
Rot. Bonds5

About 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene

4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene (PubChem CID 21304764) has the molecular formula C10H12BrNO4 and a molecular weight of 290.11 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
PubChem CID21304764
Molecular FormulaC10H12BrNO4
Molecular Weight290.11 g/mol
Exact Mass288.99
IUPAC Name4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
SMILESCOC(Cc1ccc(Br)cc1[N+](=O)[O-])OC
InChIInChI=1S/C10H12BrNO4/c1-15-10(16-2)5-7-3-4-8(11)6-9(7)12(13)14/h3-4,6,10H,5H2,1-2H3
InChIKeyZSWIJVMHIWZHDR-UHFFFAOYSA-N
XLogP2.52
TPSA61.60 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500290.11
LogP ≤ 52.52
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', '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-1-(3-chloro-2-methylbutyl)-2-nitrobenzene
CID 114382432
1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 10330783
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
CID 66221494
3-[(4-bromo-2-nitrophenyl)methyl]-4-methylpentan-2-one
CID 114381956
4-bromo-1-(2-bromo-2-cyclopropylethyl)-2-nitrobenzene
CID 63353165
4-bromo-1-(3-chloro-4-methoxybutyl)-2-nitrobenzene
CID 114382451
3-[(4-bromo-2-nitrophenyl)methyl]-N-methylpentan-2-amine
CID 114381986
4-bromo-1-[(4-bromo-2-nitrophenyl)methylsulfanylmethyl]-2-nitrobenzene
CID 87537802
1-(4-bromo-2-nitrophenyl)-N-methylmethanesulfonamide
CID 165442756
4-bromo-1-(3-chloro-2-methyl-3-phenylpropyl)-2-nitrobenzene
CID 114382465
3-(4-bromo-2-nitrophenyl)-2-methyl-1-phenylpropan-1-ol
CID 114382423
N-[(4-bromo-2-nitrophenyl)methyl]-4-methoxybutan-2-amine
CID 114381347

Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene (CID 21304764) is 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene is COC(Cc1ccc(Br)cc1[N+](=O)[O-])OC.
What is the InChIKey of 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene?
The InChIKey is ZSWIJVMHIWZHDR-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO4/c1-15-10(16-2)5-7-3-4-8(11)6-9(7)12(13)14/h3-4,6,10H,5H2,1-2H3.
What are the key properties of 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene?
4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene has a molecular weight of 290.11 g/mol, XLogP of 2.52, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene is sourced from PubChem (CID 21304764), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).