3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde

C14H9Cl2NO4 — CID 63746153

IUPAC3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H9Cl2NO4/c15-11-2-1-3-13(17(19)20)10(11)8-21-14-5-4-9(7-18)6-12(14)16/h1-7H,8H2
InChIKeyCRMCXXSVWUQPDV-UHFFFAOYSA-N
MW326.14 g/mol
LogP4.29
Rot. Bonds5

About 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde

3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde (PubChem CID 63746153) has the molecular formula C14H9Cl2NO4 and a molecular weight of 326.14 g/mol. Its IUPAC name is 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde.

Molecular Properties

Compound Name3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
PubChem CID63746153
Molecular FormulaC14H9Cl2NO4
Molecular Weight326.14 g/mol
Exact Mass324.99
IUPAC Name3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
SMILESO=Cc1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C14H9Cl2NO4/c15-11-2-1-3-13(17(19)20)10(11)8-21-14-5-4-9(7-18)6-12(14)16/h1-7H,8H2
InChIKeyCRMCXXSVWUQPDV-UHFFFAOYSA-N
XLogP4.29
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500326.14
LogP ≤ 54.29
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

3-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde
CID 60722583
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213
4-[(4-bromo-2-nitrophenyl)methoxy]-3-chlorobenzaldehyde
CID 114381649
1-chloro-2-[(2-fluoro-5-methylphenoxy)methyl]-3-nitrobenzene
CID 64854337
1-chloro-2-[[4-(chloromethyl)-2-fluorophenoxy]methyl]-3-nitrobenzene
CID 107691151
1-chloro-3-nitro-2-(phenoxymethyl)benzene
CID 64765077
2-[[4-(bromomethyl)-2-fluorophenoxy]methyl]-1-chloro-3-nitrobenzene
CID 107691546
[2-[(2-chloro-6-nitrophenyl)methoxy]-5-methylphenyl]methanamine
CID 63745768
4-chloro-2-[(2-chloro-6-nitrophenyl)methoxy]benzonitrile
CID 114322777
4-[(4-chloro-2-fluorophenyl)methoxy]-3-nitrobenzaldehyde
CID 114849387
[3-[(2-chloro-6-nitrophenyl)methoxy]-6-methyl-2-pyridinyl]methanamine
CID 79156359
3-nitro-4-(pyrimidin-2-ylmethoxy)benzaldehyde
CID 55108248

Frequently Asked Questions

What is the IUPAC name of 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde?
The IUPAC name of 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde (CID 63746153) is 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde.
What is the SMILES notation for 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde?
The canonical SMILES for 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde is O=Cc1ccc(OCc2c(Cl)cccc2[N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde?
The InChIKey is CRMCXXSVWUQPDV-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H9Cl2NO4/c15-11-2-1-3-13(17(19)20)10(11)8-21-14-5-4-9(7-18)6-12(14)16/h1-7H,8H2.
What are the key properties of 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde?
3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde has a molecular weight of 326.14 g/mol, XLogP of 4.29, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-4-[(2-chloro-6-nitrophenyl)methoxy]benzaldehyde is sourced from PubChem (CID 63746153), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).