beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride

C8H12BeF3N2O9P2- — CID 42626559

IUPACberyllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride
SMILESO=[N+]([O-])c1ccc(NCCOP(=O)(O)OP(=O)(O)O)cc1.[Be+2].[F-].[F-].[F-]
InChIInChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-3-1-7(2-4-8)9-5-6-18-21(16,17)19-20(13,14)15;;;;/h1-4,9H,5-6H2,(H,16,17)(H2,13,14,15);;3*1H/q;+2;;;/p-3
InChIKeyBRWWYZIUQVKJEM-UHFFFAOYSA-K
MW408.14 g/mol
LogP-8.14
Rot. Bonds8

About beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride

beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride (PubChem CID 42626559) has the molecular formula C8H12BeF3N2O9P2- and a molecular weight of 408.14 g/mol. Its IUPAC name is beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride.

Molecular Properties

Compound Nameberyllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride
PubChem CID42626559
Molecular FormulaC8H12BeF3N2O9P2-
Molecular Weight408.14 g/mol
Exact Mass408.01
IUPAC Nameberyllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride
SMILESO=[N+]([O-])c1ccc(NCCOP(=O)(O)OP(=O)(O)O)cc1.[Be+2].[F-].[F-].[F-]
InChIInChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-3-1-7(2-4-8)9-5-6-18-21(16,17)19-20(13,14)15;;;;/h1-4,9H,5-6H2,(H,16,17)(H2,13,14,15);;3*1H/q;+2;;;/p-3
InChIKeyBRWWYZIUQVKJEM-UHFFFAOYSA-K
XLogP-8.14
TPSA168.46 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500408.14
LogP ≤ 5-8.14
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phosphor', 'substructure': 'N/A'}

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Related Compounds

O-[2-(4-nitroanilino)ethyl]hydroxylamine
CID 69258723
bis[2-(4-nitrophenyl)ethyl] hydrogen phosphate
CID 11294928
N-(3-chloropropyl)-4-nitroaniline
CID 91619861
N-(2-cyclopentyloxyethyl)-4-nitroaniline
CID 60964997
2-(4-nitroanilino)ethyl 2-methylprop-2-enoate
CID 57224509
2-[2-(2-aminoethoxy)ethoxy]ethanamine;N-[2-[2-(2-aminoethoxy)ethoxy]ethyl]-4-nitroaniline;1-fluoro-4-nitrobenzene
CID 158684702
N-[2-(2-methylphenoxy)ethyl]-4-nitroaniline
CID 60526977
4-[2-(4-nitroanilino)ethoxy]aniline
CID 63237676
4-nitro-N-[2-[2-(4-nitroanilino)ethylsulfanyl]ethyl]aniline
CID 58794858
N-[3-(4-nitroanilino)propyl]acetamide
CID 2885784
1-methoxy-4-(4-nitroanilino)butan-2-ol
CID 103875762
N-(3,3-dimethylbutyl)-4-nitroaniline
CID 60759785

Frequently Asked Questions

What is the IUPAC name of beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride?
The IUPAC name of beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride (CID 42626559) is beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride.
What is the SMILES notation for beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride?
The canonical SMILES for beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride is O=[N+]([O-])c1ccc(NCCOP(=O)(O)OP(=O)(O)O)cc1.[Be+2].[F-].[F-].[F-].
What is the InChIKey of beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride?
The InChIKey is BRWWYZIUQVKJEM-UHFFFAOYSA-K. The full InChI is InChI=1S/C8H12N2O9P2.Be.3FH/c11-10(12)8-3-1-7(2-4-8)9-5-6-18-21(16,17)19-20(13,14)15;;;;/h1-4,9H,5-6H2,(H,16,17)(H2,13,14,15);;3*1H/q;+2;;;/p-3.
What are the key properties of beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride?
beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride has a molecular weight of 408.14 g/mol, XLogP of -8.14, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for beryllium;2-(4-nitroanilino)ethyl phosphono hydrogen phosphate;trifluoride is sourced from PubChem (CID 42626559), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).