2-(4-chloro-2,6-dinitrophenyl)acetaldehyde

C8H5ClN2O5 — CID 24729323

IUPAC2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
SMILESO=CCc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O5/c9-5-3-7(10(13)14)6(1-2-12)8(4-5)11(15)16/h2-4H,1H2
InChIKeyCXQRNOJLAWQKJN-UHFFFAOYSA-N
MW244.59 g/mol
LogP1.90
Rot. Bonds4

About 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde

2-(4-chloro-2,6-dinitrophenyl)acetaldehyde (PubChem CID 24729323) has the molecular formula C8H5ClN2O5 and a molecular weight of 244.59 g/mol. Its IUPAC name is 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
PubChem CID24729323
Molecular FormulaC8H5ClN2O5
Molecular Weight244.59 g/mol
Exact Mass243.99
IUPAC Name2-(4-chloro-2,6-dinitrophenyl)acetaldehyde
SMILESO=CCc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O5/c9-5-3-7(10(13)14)6(1-2-12)8(4-5)11(15)16/h2-4H,1H2
InChIKeyCXQRNOJLAWQKJN-UHFFFAOYSA-N
XLogP1.90
TPSA103.35 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500244.59
LogP ≤ 51.90
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-(6-chloro-2,3-dinitrophenyl)acetaldehyde
CID 54324758
4-chloro-2,6-dinitrophenolate
CID 36690453
N-[(2-bromo-4-chloro-6-nitrophenyl)methyl]ethanamine
CID 171606394
4-(2-amino-5-chloro-3-nitrophenyl)but-3-enal
CID 170482446
2-(4-chloro-2-cyano-6-nitrophenyl)acetic acid
CID 118828134
(2,4-dichloro-6-nitrophenyl)methyl hydrogen carbonate
CID 54049022
CID 58697900
CID 58697900
N-(2-bromo-4-chloro-6-nitrophenyl)formamide
CID 168651183
4-chloro-2,6-dinitrobenzenesulfonic acid
CID 3510155
2-acetyl-5-chloro-3-nitrobenzaldehyde
CID 171004621
4-[(4-chloro-2-nitrophenyl)methylamino]butanal
CID 173091645
1-(bromomethyl)-5-chloro-2-methyl-3-nitrobenzene
CID 130779304

Frequently Asked Questions

What is the IUPAC name of 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde?
The IUPAC name of 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde (CID 24729323) is 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde?
The canonical SMILES for 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde is O=CCc1c([N+](=O)[O-])cc(Cl)cc1[N+](=O)[O-].
What is the InChIKey of 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde?
The InChIKey is CXQRNOJLAWQKJN-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O5/c9-5-3-7(10(13)14)6(1-2-12)8(4-5)11(15)16/h2-4H,1H2.
What are the key properties of 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde?
2-(4-chloro-2,6-dinitrophenyl)acetaldehyde has a molecular weight of 244.59 g/mol, XLogP of 1.90, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-chloro-2,6-dinitrophenyl)acetaldehyde is sourced from PubChem (CID 24729323), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).