3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde

C16H14BrNO5 — CID 1252083

IUPAC3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrNO5/c1-2-22-15-8-11(9-19)7-13(17)16(15)23-10-12-5-3-4-6-14(12)18(20)21/h3-9H,2,10H2,1H3
InChIKeyNZDDQYHJVWZGPR-UHFFFAOYSA-N
MW380.19 g/mol
LogP4.15
Rot. Bonds7

About 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde

3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde (PubChem CID 1252083) has the molecular formula C16H14BrNO5 and a molecular weight of 380.19 g/mol. Its IUPAC name is 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
PubChem CID1252083
Molecular FormulaC16H14BrNO5
Molecular Weight380.19 g/mol
Exact Mass379.01
IUPAC Name3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde
SMILESCCOc1cc(C=O)cc(Br)c1OCc1ccccc1[N+](=O)[O-]
InChIInChI=1S/C16H14BrNO5/c1-2-22-15-8-11(9-19)7-13(17)16(15)23-10-12-5-3-4-6-14(12)18(20)21/h3-9H,2,10H2,1H3
InChIKeyNZDDQYHJVWZGPR-UHFFFAOYSA-N
XLogP4.15
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.19
LogP ≤ 54.15
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

3-bromo-5-ethoxy-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 62700306
(E)-3-[3-bromo-4-[(2-chlorophenyl)methoxy]-5-ethoxyphenyl]-N-(2-nitrophenyl)prop-2-enamide
CID 53267132
(5E)-5-[(3-bromo-4,5-diethoxyphenyl)methylidene]-3-[(2-nitrophenyl)methyl]-1,3-thiazolidine-2,4-dione
CID 124666777
3-bromo-5-ethoxy-4-[(4-methylphenyl)methoxy]benzaldehyde
CID 882013
2-[2-bromo-6-ethoxy-4-[[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]acetic acid
CID 5200719
N-[(E)-(3-bromo-5-ethoxy-4-methoxyphenyl)methylideneamino]-2-(2-nitrophenyl)acetamide
CID 124549994
3-bromo-4-[(2-chloro-4-fluorophenyl)methoxy]-5-ethoxybenzaldehyde
CID 66528859
4-hydroxy-3-[(2-nitrophenyl)methoxy]benzaldehyde
CID 158803973
3-[[2-bromo-6-ethoxy-4-[(E)-[[2-(2-nitrophenyl)acetyl]hydrazinylidene]methyl]phenoxy]methyl]benzoic acid
CID 126378037
3-bromo-5-ethoxy-4-[(3-methyl-2-pyridinyl)methoxy]benzaldehyde
CID 115981974
3-bromo-4-[(5-bromothiophen-2-yl)methoxy]-5-ethoxybenzaldehyde
CID 43627017
3-bromo-4-[(2-chlorophenyl)methoxy]-5-methoxybenzaldehyde
CID 1276566

Frequently Asked Questions

What is the IUPAC name of 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde (CID 1252083) is 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde is CCOc1cc(C=O)cc(Br)c1OCc1ccccc1[N+](=O)[O-].
What is the InChIKey of 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde?
The InChIKey is NZDDQYHJVWZGPR-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H14BrNO5/c1-2-22-15-8-11(9-19)7-13(17)16(15)23-10-12-5-3-4-6-14(12)18(20)21/h3-9H,2,10H2,1H3.
What are the key properties of 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde?
3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde has a molecular weight of 380.19 g/mol, XLogP of 4.15, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-5-ethoxy-4-[(2-nitrophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 1252083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).