4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde

C14H10BrNO5 — CID 177352375

IUPAC4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
SMILESCOc1ccc(Oc2ccc(C=O)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C14H10BrNO5/c1-20-10-4-5-14(12(15)6-10)21-11-3-2-9(8-17)13(7-11)16(18)19/h2-8H,1H3
InChIKeyQWYXLGZLWOLQNC-UHFFFAOYSA-N
MW352.14 g/mol
LogP3.97
Rot. Bonds5

About 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde

4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde (PubChem CID 177352375) has the molecular formula C14H10BrNO5 and a molecular weight of 352.14 g/mol. Its IUPAC name is 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde.

Molecular Properties

Compound Name4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
PubChem CID177352375
Molecular FormulaC14H10BrNO5
Molecular Weight352.14 g/mol
Exact Mass350.97
IUPAC Name4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde
SMILESCOc1ccc(Oc2ccc(C=O)c([N+](=O)[O-])c2)c(Br)c1
InChIInChI=1S/C14H10BrNO5/c1-20-10-4-5-14(12(15)6-10)21-11-3-2-9(8-17)13(7-11)16(18)19/h2-8H,1H3
InChIKeyQWYXLGZLWOLQNC-UHFFFAOYSA-N
XLogP3.97
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.14
LogP ≤ 53.97
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', '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

2-bromo-4-methoxy-1-(4-nitrophenoxy)benzene
CID 104707690
4-(2-bromo-4-fluorophenoxy)-2-methoxy-1-nitrobenzene
CID 63672086
1-[2-(2-bromophenyl)ethenyl]-4-methoxy-2-nitrobenzene
CID 53434856
2-(2,4-dibromophenoxy)-4-methoxy-1-nitrobenzene
CID 18406541
2-(2-bromo-4-methoxyphenoxy)-5-fluorobenzaldehyde
CID 104707930
1-(4-bromo-2-nitrophenoxy)-4-methoxy-2-nitrobenzene
CID 55502713
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
1-(3-bromoprop-1-enyl)-4-methoxy-2-nitrobenzene
CID 68696051
3-(2-bromo-4-methoxyphenoxy)-4-nitrobenzonitrile
CID 104713265
4-(4-methoxy-2-nitrophenoxy)aniline
CID 54908814
4-(2-bromo-4-methylphenoxy)-2-chlorobenzaldehyde
CID 114064174
(E)-3-(4-methoxy-2-nitrophenyl)-2-methylprop-2-enoic acid
CID 66774250

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde?
The IUPAC name of 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde (CID 177352375) is 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde.
What is the SMILES notation for 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde?
The canonical SMILES for 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde is COc1ccc(Oc2ccc(C=O)c([N+](=O)[O-])c2)c(Br)c1.
What is the InChIKey of 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde?
The InChIKey is QWYXLGZLWOLQNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H10BrNO5/c1-20-10-4-5-14(12(15)6-10)21-11-3-2-9(8-17)13(7-11)16(18)19/h2-8H,1H3.
What are the key properties of 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde?
4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde has a molecular weight of 352.14 g/mol, XLogP of 3.97, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-4-methoxyphenoxy)-2-nitrobenzaldehyde is sourced from PubChem (CID 177352375), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).