CID 89292199

C9H8BN3O6 — CID 89292199

IUPAC—
SMILES[B]c1c(C(=O)NCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BN3O6/c10-8-6(9(15)11-1-2-14)3-5(12(16)17)4-7(8)13(18)19/h3-4,14H,1-2H2,(H,11,15)
InChIKeyFGRKBEUSWDHYST-UHFFFAOYSA-N
MW264.99 g/mol
LogP-0.98
Rot. Bonds5

About CID 89292199

CID 89292199 (PubChem CID 89292199) has the molecular formula C9H8BN3O6 and a molecular weight of 264.99 g/mol.

Molecular Properties

Compound NameCID 89292199
PubChem CID89292199
Molecular FormulaC9H8BN3O6
Molecular Weight264.99 g/mol
Exact Mass265.05
IUPAC Name—
SMILES[B]c1c(C(=O)NCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-]
InChIInChI=1S/C9H8BN3O6/c10-8-6(9(15)11-1-2-14)3-5(12(16)17)4-7(8)13(18)19/h3-4,14H,1-2H2,(H,11,15)
InChIKeyFGRKBEUSWDHYST-UHFFFAOYSA-N
XLogP-0.98
TPSA135.61 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.99
LogP ≤ 5-0.98
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'heavy_metal', '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-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide;ethane
CID 143639792
2-chloro-N-(4-hydroxybutyl)-3,5-dinitrobenzamide
CID 86048453
2-chloro-N-(2-hydroxyethyl)-5-nitrobenzamide
CID 2213152
2-[bis(2-bromoethyl)amino]-N-(3-hydroxypropyl)-3,5-dinitrobenzamide
CID 11397874
2-hydroxy-3,5-dinitro-N-octadecylbenzamide
CID 3809844
N-heptyl-2-methyl-3,5-dinitrobenzamide
CID 3808618
4-chloro-N-(2-hydroxyethyl)-3,5-dinitrobenzamide
CID 10517565
2-[2-(3-hydroxypropylcarbamoyl)-N-(2-methylsulfonyloxyethyl)-4,6-dinitroanilino]ethyl methanesulfonate
CID 86610319
N-[2-[(3,5-dinitrobenzoyl)amino]ethyl]-3,5-dinitrobenzamide
CID 4600343
2,5,7-trinitro-N-octadecyl-9-oxofluorene-4-carboxamide
CID 2775513
2-[N-(2-bromoethyl)-2-(2-hydroxyethylcarbamoyl)-4,6-dinitroanilino]ethyl 4-methylbenzenesulfonate
CID 162657725
N-(6-amino-6-oxohexyl)-2,5-dinitrobenzamide
CID 91055481

Frequently Asked Questions

What is the IUPAC name of CID 89292199?
The IUPAC name of CID 89292199 (CID 89292199) is not available.
What is the SMILES notation for CID 89292199?
The canonical SMILES for CID 89292199 is [B]c1c(C(=O)NCCO)cc([N+](=O)[O-])cc1[N+](=O)[O-].
What is the InChIKey of CID 89292199?
The InChIKey is FGRKBEUSWDHYST-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8BN3O6/c10-8-6(9(15)11-1-2-14)3-5(12(16)17)4-7(8)13(18)19/h3-4,14H,1-2H2,(H,11,15).
What are the key properties of CID 89292199?
CID 89292199 has a molecular weight of 264.99 g/mol, XLogP of -0.98, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for CID 89292199 is sourced from PubChem (CID 89292199), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).