4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde

C26H19Cl2FN4O8 — CID 158719126

IUPAC4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde
SMILESNc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(Oc2ccc(C=O)cc2Cl)cc1[N+](=O)[O-].O=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClN2O4.C7H4ClFO.C6H6N2O3/c14-10-5-8(7-17)1-4-13(10)20-9-2-3-11(15)12(6-9)16(18)19;8-6-3-5(4-10)1-2-7(6)9;7-5-2-1-4(9)3-6(5)8(10)11/h1-7H,15H2;1-4H;1-3,9H,7H2
InChIKeyIJROIUYWQGCOQJ-UHFFFAOYSA-N
MW605.36 g/mol
LogP6.61
Rot. Bonds6

About 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde

4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde (PubChem CID 158719126) has the molecular formula C26H19Cl2FN4O8 and a molecular weight of 605.36 g/mol. Its IUPAC name is 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde.

Molecular Properties

Compound Name4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde
PubChem CID158719126
Molecular FormulaC26H19Cl2FN4O8
Molecular Weight605.36 g/mol
Exact Mass604.06
IUPAC Name4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde
SMILESNc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(Oc2ccc(C=O)cc2Cl)cc1[N+](=O)[O-].O=Cc1ccc(F)c(Cl)c1
InChIInChI=1S/C13H9ClN2O4.C7H4ClFO.C6H6N2O3/c14-10-5-8(7-17)1-4-13(10)20-9-2-3-11(15)12(6-9)16(18)19;8-6-3-5(4-10)1-2-7(6)9;7-5-2-1-4(9)3-6(5)8(10)11/h1-7H,15H2;1-4H;1-3,9H,7H2
InChIKeyIJROIUYWQGCOQJ-UHFFFAOYSA-N
XLogP6.61
TPSA201.92 Ų
H-Bond Donors3
H-Bond Acceptors10
Rotatable Bonds6
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500605.36
LogP ≤ 56.61
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'hydroquinone', '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

4-(3-chloro-4-fluorophenoxy)-3-nitrobenzaldehyde
CID 9281846
3-chloro-4-(4-chlorophenoxy)benzaldehyde;3-chloro-4-fluorobenzaldehyde;4-chlorophenol
CID 164986492
4-(4-chloro-3-fluorophenoxy)-3-nitrobenzaldehyde
CID 82716350
dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate
CID 162204736
4-(3-chloro-4-fluorophenoxy)-3-fluorobenzaldehyde
CID 63877969
3-chloro-4-(2-fluoro-4-nitrophenoxy)benzaldehyde
CID 47453575
3-chloro-4-(3-nitrophenoxy)benzaldehyde
CID 81151682
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
5-(2-chloro-4-nitrophenoxy)-2-nitroaniline
CID 106752023
3-chloro-4-(2-chloro-6-nitrophenoxy)benzaldehyde
CID 107717213
4-(3-chloro-4-nitrophenoxy)-3-methylbenzaldehyde
CID 62121798
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049

Frequently Asked Questions

What is the IUPAC name of 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde?
The IUPAC name of 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde (CID 158719126) is 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde.
What is the SMILES notation for 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde?
The canonical SMILES for 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde is Nc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(Oc2ccc(C=O)cc2Cl)cc1[N+](=O)[O-].O=Cc1ccc(F)c(Cl)c1.
What is the InChIKey of 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde?
The InChIKey is IJROIUYWQGCOQJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H9ClN2O4.C7H4ClFO.C6H6N2O3/c14-10-5-8(7-17)1-4-13(10)20-9-2-3-11(15)12(6-9)16(18)19;8-6-3-5(4-10)1-2-7(6)9;7-5-2-1-4(9)3-6(5)8(10)11/h1-7H,15H2;1-4H;1-3,9H,7H2.
What are the key properties of 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde?
4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde has a molecular weight of 605.36 g/mol, XLogP of 6.61, 6 rotatable bonds, 3 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for 4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde is sourced from PubChem (CID 158719126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).