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

C15H12BrNO5 — CID 1342916

IUPAC2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrNO5/c1-21-14-6-11(8-18)13(16)7-15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-8H,9H2,1H3
InChIKeyJMRWZNXBNCLLRP-UHFFFAOYSA-N
MW366.17 g/mol
LogP3.76
Rot. Bonds6

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

2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde (PubChem CID 1342916) has the molecular formula C15H12BrNO5 and a molecular weight of 366.17 g/mol. Its IUPAC name is 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
PubChem CID1342916
Molecular FormulaC15H12BrNO5
Molecular Weight366.17 g/mol
Exact Mass364.99
IUPAC Name2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde
SMILESCOc1cc(C=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C15H12BrNO5/c1-21-14-6-11(8-18)13(16)7-15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-8H,9H2,1H3
InChIKeyJMRWZNXBNCLLRP-UHFFFAOYSA-N
XLogP3.76
TPSA78.67 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500366.17
LogP ≤ 53.76
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-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methanol
CID 1315933
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-propyl-1,3-thiazolidine-2,4-dione
CID 126240830
2-[(4-methoxyphenyl)methoxy]-5-nitrobenzaldehyde
CID 28880484
2-[(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-2,4-dioxo-1,3-thiazolidin-3-yl]acetic acid
CID 126144300
1-bromo-4-methoxy-2-[(Z)-2-nitroethenyl]-5-phenylmethoxybenzene
CID 23888814
3-[2-bromo-5-methoxy-4-[(4-methylphenyl)methoxy]phenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 3910692
2-bromo-4-[(4-bromophenyl)methoxy]-5-ethoxybenzaldehyde
CID 21211263
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(4-bromophenyl)-2-sulfanylidene-1,3-thiazolidin-4-one
CID 126332971
2-[(5Z)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-4-oxo-2-sulfanylidene-1,3-thiazolidin-3-yl]acetic acid
CID 126341285
3-[2-bromo-4-[(4-chlorophenyl)methoxy]-5-methoxyphenyl]-2-(3-nitrophenyl)prop-2-enenitrile
CID 4645518
N-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methyl]-3-propan-2-yloxypropan-1-amine
CID 66534611
(5E)-5-[[2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]phenyl]methylidene]-3-(3-chlorophenyl)-1,3-thiazolidine-2,4-dione
CID 126220617

Frequently Asked Questions

What is the IUPAC name of 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
The IUPAC name of 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde (CID 1342916) is 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
The canonical SMILES for 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde is COc1cc(C=O)c(Br)cc1OCc1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
The InChIKey is JMRWZNXBNCLLRP-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H12BrNO5/c1-21-14-6-11(8-18)13(16)7-15(14)22-9-10-2-4-12(5-3-10)17(19)20/h2-8H,9H2,1H3.
What are the key properties of 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde?
2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde has a molecular weight of 366.17 g/mol, XLogP of 3.76, 6 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-bromo-5-methoxy-4-[(4-nitrophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 1342916), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).