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

C14H9BrClNO4 — CID 63051105

IUPAC3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrClNO4/c15-12-5-9(7-18)1-4-14(12)21-8-10-2-3-11(17(19)20)6-13(10)16/h1-7H,8H2
InChIKeyWUFGTONBTHJATK-UHFFFAOYSA-N
MW370.59 g/mol
LogP4.40
Rot. Bonds5

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

3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde (PubChem CID 63051105) has the molecular formula C14H9BrClNO4 and a molecular weight of 370.59 g/mol. Its IUPAC name is 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde
PubChem CID63051105
Molecular FormulaC14H9BrClNO4
Molecular Weight370.59 g/mol
Exact Mass368.94
IUPAC Name3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1
InChIInChI=1S/C14H9BrClNO4/c15-12-5-9(7-18)1-4-14(12)21-8-10-2-3-11(17(19)20)6-13(10)16/h1-7H,8H2
InChIKeyWUFGTONBTHJATK-UHFFFAOYSA-N
XLogP4.40
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500370.59
LogP ≤ 54.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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-1-[(2-chloro-4-nitrophenyl)methoxy]-4-methylbenzene
CID 63529440
4-[(4-bromo-2-nitrophenyl)methoxy]-3-chlorobenzaldehyde
CID 114381649
1-[(2-bromophenyl)methoxy]-2-chloro-4-nitrobenzene
CID 54129190
1-[(5-bromo-2-fluorophenoxy)methyl]-2-chloro-4-nitrobenzene
CID 114672979
2-chloro-3-[(2-chloro-4-nitrophenyl)methoxy]pyridine
CID 65102083
3-[3-bromo-4-[(2,4-dichlorophenyl)methoxy]phenyl]-2-(3-nitrobenzoyl)prop-2-enenitrile
CID 4275240
4-(bromomethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691777
2-bromo-1-[(2-chlorophenoxy)methyl]-4-nitrobenzene
CID 64764344
1-bromo-2-[(2-chlorophenyl)methoxy]-4-nitrobenzene
CID 25235955
2-(chloromethyl)-1-[(2,4-dichlorophenyl)methoxy]-4-nitrobenzene
CID 43473004
4-[2-(2-chloro-4-nitrophenoxy)ethoxy]-3-methoxybenzaldehyde
CID 2284581
4-(chloromethyl)-1-[(2-chloro-4-nitrophenyl)methoxy]-2-fluorobenzene
CID 107691373

Frequently Asked Questions

What is the IUPAC name of 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde?
The IUPAC name of 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde (CID 63051105) is 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde is O=Cc1ccc(OCc2ccc([N+](=O)[O-])cc2Cl)c(Br)c1.
What is the InChIKey of 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde?
The InChIKey is WUFGTONBTHJATK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9BrClNO4/c15-12-5-9(7-18)1-4-14(12)21-8-10-2-3-11(17(19)20)6-13(10)16/h1-7H,8H2.
What are the key properties of 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde?
3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde has a molecular weight of 370.59 g/mol, XLogP of 4.40, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-bromo-4-[(2-chloro-4-nitrophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 63051105), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).