2-(6-chloro-2,3-dinitrophenyl)acetaldehyde

C8H5ClN2O5 — CID 54324758

IUPAC2-(6-chloro-2,3-dinitrophenyl)acetaldehyde
SMILESO=CCc1c(Cl)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O5/c9-6-1-2-7(10(13)14)8(11(15)16)5(6)3-4-12/h1-2,4H,3H2
InChIKeySUCYPNTZWMWHBC-UHFFFAOYSA-N
MW244.59 g/mol
LogP1.90
Rot. Bonds4

About 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde

2-(6-chloro-2,3-dinitrophenyl)acetaldehyde (PubChem CID 54324758) has the molecular formula C8H5ClN2O5 and a molecular weight of 244.59 g/mol. Its IUPAC name is 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde.

Molecular Properties

Compound Name2-(6-chloro-2,3-dinitrophenyl)acetaldehyde
PubChem CID54324758
Molecular FormulaC8H5ClN2O5
Molecular Weight244.59 g/mol
Exact Mass243.99
IUPAC Name2-(6-chloro-2,3-dinitrophenyl)acetaldehyde
SMILESO=CCc1c(Cl)ccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C8H5ClN2O5/c9-6-1-2-7(10(13)14)8(11(15)16)5(6)3-4-12/h1-2,4H,3H2
InChIKeySUCYPNTZWMWHBC-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-(4-chloro-2,6-dinitrophenyl)acetaldehyde
CID 24729323
3-chloro-2-(chloromethyl)-6-nitrophenol
CID 154191043
1,2-bis(chloromethyl)-3,4-dinitrobenzene
CID 18692905
(3,6-dichloro-2-nitrophenyl)methanol
CID 131014118
1-chloro-3-iodo-2,4-dinitrobenzene
CID 87721724
3-chloro-6-nitrophthalaldehyde
CID 171006758
2-(2,6-dichloro-3-nitrophenyl)acetic acid
CID 54265437
(2,3-dichloro-6-nitrophenyl)methanol
CID 11160370
1,2-dichloro-3-ethyl-4-nitrobenzene
CID 66639996
2-(2-bromo-3-methoxy-6-nitrophenyl)acetaldehyde
CID 172609405
6-chloro-2-methyl-3-nitrobenzaldehyde
CID 130848770
3-chloro-2-methyl-6-nitrobenzaldehyde
CID 130966517

Frequently Asked Questions

What is the IUPAC name of 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde?
The IUPAC name of 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde (CID 54324758) is 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde.
What is the SMILES notation for 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde?
The canonical SMILES for 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde is O=CCc1c(Cl)ccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde?
The InChIKey is SUCYPNTZWMWHBC-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H5ClN2O5/c9-6-1-2-7(10(13)14)8(11(15)16)5(6)3-4-12/h1-2,4H,3H2.
What are the key properties of 2-(6-chloro-2,3-dinitrophenyl)acetaldehyde?
2-(6-chloro-2,3-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-(6-chloro-2,3-dinitrophenyl)acetaldehyde is sourced from PubChem (CID 54324758), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).