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

C10H12BrNO5 — CID 66221494

IUPAC4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
SMILESCOC(COc1ccc(Br)cc1[N+](=O)[O-])OC
InChIInChI=1S/C10H12BrNO5/c1-15-10(16-2)6-17-9-4-3-7(11)5-8(9)12(13)14/h3-5,10H,6H2,1-2H3
InChIKeyMLEMVRXHUXABGD-UHFFFAOYSA-N
MW306.11 g/mol
LogP2.36
Rot. Bonds6

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

4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene (PubChem CID 66221494) has the molecular formula C10H12BrNO5 and a molecular weight of 306.11 g/mol. Its IUPAC name is 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene.

Molecular Properties

Compound Name4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
PubChem CID66221494
Molecular FormulaC10H12BrNO5
Molecular Weight306.11 g/mol
Exact Mass304.99
IUPAC Name4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene
SMILESCOC(COc1ccc(Br)cc1[N+](=O)[O-])OC
InChIInChI=1S/C10H12BrNO5/c1-15-10(16-2)6-17-9-4-3-7(11)5-8(9)12(13)14/h3-5,10H,6H2,1-2H3
InChIKeyMLEMVRXHUXABGD-UHFFFAOYSA-N
XLogP2.36
TPSA70.83 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.11
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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

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4-bromo-1-(2,2-dimethoxyethyl)-2-nitrobenzene
CID 21304764
2-[(4-bromo-2-nitrophenoxy)methyl]-3,3,3-trifluoropropanoic acid
CID 103372356
4-bromo-1-(2-methylsulfanylethoxy)-2-nitrobenzene
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CID 64538603
4-bromo-1-[(4-methylphenyl)methoxy]-2-nitrobenzene
CID 143874994
4-bromo-1-[2-[(2-methylpropan-2-yl)oxy]ethoxy]-2-nitrobenzene
CID 112695032
4-bromo-2-nitro-1-phenylmethoxybenzene
CID 11278242
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CID 61374931
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Frequently Asked Questions

What is the IUPAC name of 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene?
The IUPAC name of 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene (CID 66221494) is 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene.
What is the SMILES notation for 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene?
The canonical SMILES for 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene is COC(COc1ccc(Br)cc1[N+](=O)[O-])OC.
What is the InChIKey of 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene?
The InChIKey is MLEMVRXHUXABGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H12BrNO5/c1-15-10(16-2)6-17-9-4-3-7(11)5-8(9)12(13)14/h3-5,10H,6H2,1-2H3.
What are the key properties of 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene?
4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene has a molecular weight of 306.11 g/mol, XLogP of 2.36, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-bromo-1-(2,2-dimethoxyethoxy)-2-nitrobenzene is sourced from PubChem (CID 66221494), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).