2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde

C9H5Cl2NO4 — CID 25194731

IUPAC2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1O/C(Cl)=C\Cl
InChIInChI=1S/C9H5Cl2NO4/c10-4-9(11)16-8-2-1-7(12(14)15)3-6(8)5-13/h1-5H/b9-4-
InChIKeyRVOGBUMAJSQQPX-WTKPLQERSA-N
MW262.05 g/mol
LogP3.06
Rot. Bonds4

About 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde

2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde (PubChem CID 25194731) has the molecular formula C9H5Cl2NO4 and a molecular weight of 262.05 g/mol. Its IUPAC name is 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde.

Molecular Properties

Compound Name2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde
PubChem CID25194731
Molecular FormulaC9H5Cl2NO4
Molecular Weight262.05 g/mol
Exact Mass260.96
IUPAC Name2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde
SMILESO=Cc1cc([N+](=O)[O-])ccc1O/C(Cl)=C\Cl
InChIInChI=1S/C9H5Cl2NO4/c10-4-9(11)16-8-2-1-7(12(14)15)3-6(8)5-13/h1-5H/b9-4-
InChIKeyRVOGBUMAJSQQPX-WTKPLQERSA-N
XLogP3.06
TPSA69.44 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500262.05
LogP ≤ 53.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'acyclic_C=C-O', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

(2-formyl-4-nitrophenyl) (E)-3-phenylprop-2-enoate
CID 6231337
(2-formyl-4-nitrophenyl) 2-methylbenzoate
CID 4922391
2-methoxy-4-nitrobenzaldehyde
CID 2759599
(2-formyl-5-nitrophenyl) hypobromite
CID 174599532
2-(2-bromoethoxy)-5-nitrobenzaldehyde
CID 14050433
4-(2-formyl-4-nitrophenoxy)butanenitrile
CID 43471249
(2-formyl-4-nitrophenyl) naphthalene-1-carboxylate
CID 4772427
2-(2-hydroxypropoxy)-5-nitrobenzaldehyde
CID 60884121
2-(4-methoxyphenoxy)-5-nitrobenzaldehyde
CID 43113892
(2-formyl-4-nitrophenyl) 2-ethoxybenzoate
CID 23011376
methyl 3-(2-formyl-4-nitrophenoxy)propanoate
CID 63950739
2-decoxy-5-nitrobenzaldehyde
CID 25058968

Frequently Asked Questions

What is the IUPAC name of 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde?
The IUPAC name of 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde (CID 25194731) is 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde.
What is the SMILES notation for 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde?
The canonical SMILES for 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde is O=Cc1cc([N+](=O)[O-])ccc1O/C(Cl)=C\Cl.
What is the InChIKey of 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde?
The InChIKey is RVOGBUMAJSQQPX-WTKPLQERSA-N. The full InChI is InChI=1S/C9H5Cl2NO4/c10-4-9(11)16-8-2-1-7(12(14)15)3-6(8)5-13/h1-5H/b9-4-.
What are the key properties of 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde?
2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde has a molecular weight of 262.05 g/mol, XLogP of 3.06, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(E)-1,2-dichloroethenoxy]-5-nitrobenzaldehyde is sourced from PubChem (CID 25194731), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).