3-(4,5-dichloro-2-nitrophenoxy)propanal

C9H7Cl2NO4 — CID 107500535

IUPAC3-(4,5-dichloro-2-nitrophenoxy)propanal
SMILESO=CCCOc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO4/c10-6-4-8(12(14)15)9(5-7(6)11)16-3-1-2-13/h2,4-5H,1,3H2
InChIKeyWCSPTQFTSOKUQZ-UHFFFAOYSA-N
MW264.06 g/mol
LogP2.87
Rot. Bonds5

About 3-(4,5-dichloro-2-nitrophenoxy)propanal

3-(4,5-dichloro-2-nitrophenoxy)propanal (PubChem CID 107500535) has the molecular formula C9H7Cl2NO4 and a molecular weight of 264.06 g/mol. Its IUPAC name is 3-(4,5-dichloro-2-nitrophenoxy)propanal.

Molecular Properties

Compound Name3-(4,5-dichloro-2-nitrophenoxy)propanal
PubChem CID107500535
Molecular FormulaC9H7Cl2NO4
Molecular Weight264.06 g/mol
Exact Mass262.98
IUPAC Name3-(4,5-dichloro-2-nitrophenoxy)propanal
SMILESO=CCCOc1cc(Cl)c(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C9H7Cl2NO4/c10-6-4-8(12(14)15)9(5-7(6)11)16-3-1-2-13/h2,4-5H,1,3H2
InChIKeyWCSPTQFTSOKUQZ-UHFFFAOYSA-N
XLogP2.87
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.06
LogP ≤ 52.87
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', '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-(4,5-dichloro-2-nitrophenoxy)ethanesulfonyl chloride
CID 107501717
2-[2-(4,5-dichloro-2-nitrophenoxy)ethoxy]ethanethiol
CID 107501777
3-(5-bromo-2-nitrophenoxy)propanal
CID 166167421
4-(4,5-dichloro-2-nitrophenoxy)butane-1-sulfonyl chloride
CID 107501718
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CID 63597616
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CID 107501706
4-[2-(4,5-dichloro-2-nitrophenoxy)ethyl]piperidine
CID 107499870
(2R)-2-[(4,5-dichloro-2-nitrophenoxy)methyl]oxirane
CID 124680795
1-chloro-4-nitro-2,5-dioctoxybenzene
CID 19040188
4-(2,4,5-trichlorophenoxy)butanal
CID 155213152
1-bromo-2-chloro-5-(2-methoxyethoxy)-4-nitrobenzene
CID 75537168
2-[(4,5-dichloro-2-nitrophenoxy)methyl]-2-methyloxirane
CID 107499464

Frequently Asked Questions

What is the IUPAC name of 3-(4,5-dichloro-2-nitrophenoxy)propanal?
The IUPAC name of 3-(4,5-dichloro-2-nitrophenoxy)propanal (CID 107500535) is 3-(4,5-dichloro-2-nitrophenoxy)propanal.
What is the SMILES notation for 3-(4,5-dichloro-2-nitrophenoxy)propanal?
The canonical SMILES for 3-(4,5-dichloro-2-nitrophenoxy)propanal is O=CCCOc1cc(Cl)c(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 3-(4,5-dichloro-2-nitrophenoxy)propanal?
The InChIKey is WCSPTQFTSOKUQZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H7Cl2NO4/c10-6-4-8(12(14)15)9(5-7(6)11)16-3-1-2-13/h2,4-5H,1,3H2.
What are the key properties of 3-(4,5-dichloro-2-nitrophenoxy)propanal?
3-(4,5-dichloro-2-nitrophenoxy)propanal has a molecular weight of 264.06 g/mol, XLogP of 2.87, 5 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4,5-dichloro-2-nitrophenoxy)propanal is sourced from PubChem (CID 107500535), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).