dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate

C27H25Cs2N5O11 — CID 162204736

IUPACdicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate
SMILESNc1ccc(C=O)cc1.Nc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(Oc2ccc(C=O)cc2)cc1[N+](=O)[O-].O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C13H10N2O4.C7H7NO.C6H6N2O3.CH2O3.2Cs.H/c14-12-6-5-11(7-13(12)15(17)18)19-10-3-1-9(8-16)2-4-10;8-7-3-1-6(5-9)2-4-7;7-5-2-1-4(9)3-6(5)8(10)11;2-1-4-3;;;/h1-8H,14H2;1-5H,8H2;1-3,9H,7H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeySWLRRIMCFOWVNO-UHFFFAOYSA-M
MW861.33 g/mol
LogP-2.70
Rot. Bonds7

About dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate

dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate (PubChem CID 162204736) has the molecular formula C27H25Cs2N5O11 and a molecular weight of 861.33 g/mol. Its IUPAC name is dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate.

Molecular Properties

Compound Namedicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate
PubChem CID162204736
Molecular FormulaC27H25Cs2N5O11
Molecular Weight861.33 g/mol
Exact Mass860.97
IUPAC Namedicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate
SMILESNc1ccc(C=O)cc1.Nc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(Oc2ccc(C=O)cc2)cc1[N+](=O)[O-].O=CO[O-].[Cs+].[Cs+].[H-]
InChIInChI=1S/C13H10N2O4.C7H7NO.C6H6N2O3.CH2O3.2Cs.H/c14-12-6-5-11(7-13(12)15(17)18)19-10-3-1-9(8-16)2-4-10;8-7-3-1-6(5-9)2-4-7;7-5-2-1-4(9)3-6(5)8(10)11;2-1-4-3;;;/h1-8H,14H2;1-5H,8H2;1-3,9H,7H2;1,3H;;;/q;;;;2*+1;-1/p-1
InChIKeySWLRRIMCFOWVNO-UHFFFAOYSA-M
XLogP-2.70
TPSA277.30 Ų
H-Bond Donors4
H-Bond Acceptors14
Rotatable Bonds7
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500861.33
LogP ≤ 5-2.70
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 1014

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-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)-3-chlorobenzaldehyde;3-chloro-4-fluorobenzaldehyde
CID 158719126
4-(4-fluorophenoxy)-2-nitroaniline
CID 142716049
4-amino-3-nitrophenol;3,4-dihydroxycyclobut-3-ene-1,2-dione
CID 154809804
4-[4-(4-hydroxy-2-nitrophenoxy)-3-nitrophenoxy]-3-nitrophenol
CID 91275856
4-(3-amino-4-hydroxyphenoxy)benzaldehyde;ethane
CID 91598019
2-nitro-4-phenoxyaniline;N-(2-nitro-4-phenoxyphenyl)acetamide
CID 158109560
4-amino-3-nitrophenol;2-(dimethylamino)ethanol;4-[2-(dimethylamino)ethoxy]-2-nitroaniline;methane
CID 165008876
3-(4-amino-3-nitrophenoxy)benzene-1,2-diamine
CID 69307177
4-nitro-3-(4-nitrophenoxy)benzaldehyde
CID 133447393
4-aminophenol;2-(4-formylphenoxy)acetic acid
CID 88661366
4-(2,6-dimethylphenoxy)-2-nitroaniline
CID 58017485
2-amino-5-nitrophenol;4-aminophenol;benzene-1,3-diol;2-nitrobenzene-1,4-diamine
CID 173361961

Frequently Asked Questions

What is the IUPAC name of dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate?
The IUPAC name of dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate (CID 162204736) is dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate.
What is the SMILES notation for dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate?
The canonical SMILES for dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate is Nc1ccc(C=O)cc1.Nc1ccc(O)cc1[N+](=O)[O-].Nc1ccc(Oc2ccc(C=O)cc2)cc1[N+](=O)[O-].O=CO[O-].[Cs+].[Cs+].[H-].
What is the InChIKey of dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate?
The InChIKey is SWLRRIMCFOWVNO-UHFFFAOYSA-M. The full InChI is InChI=1S/C13H10N2O4.C7H7NO.C6H6N2O3.CH2O3.2Cs.H/c14-12-6-5-11(7-13(12)15(17)18)19-10-3-1-9(8-16)2-4-10;8-7-3-1-6(5-9)2-4-7;7-5-2-1-4(9)3-6(5)8(10)11;2-1-4-3;;;/h1-8H,14H2;1-5H,8H2;1-3,9H,7H2;1,3H;;;/q;;;;2*+1;-1/p-1.
What are the key properties of dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate?
dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate has a molecular weight of 861.33 g/mol, XLogP of -2.70, 7 rotatable bonds, 4 hydrogen bond donors, and 14 hydrogen bond acceptors.
Where does this data come from?
All data for dicesium;4-aminobenzaldehyde;4-amino-3-nitrophenol;4-(4-amino-3-nitrophenoxy)benzaldehyde;hydride;oxido formate is sourced from PubChem (CID 162204736), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).