[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid

C15H22N3O8P — CID 14535080

IUPAC[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid
SMILESCCCCCCC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)P(=O)(O)O
InChIInChI=1S/C15H22N3O8P/c1-2-3-4-5-6-7-14(27(24,25)26)16-15(19)11-8-12(17(20)21)10-13(9-11)18(22)23/h8-10,14H,2-7H2,1H3,(H,16,19)(H2,24,25,26)/t14-/m1/s1
InChIKeyTWRDIHXAERMTTA-CQSZACIVSA-N
MW403.33 g/mol
LogP3.10
Rot. Bonds11

About [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid

[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid (PubChem CID 14535080) has the molecular formula C15H22N3O8P and a molecular weight of 403.33 g/mol. Its IUPAC name is [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid.

Molecular Properties

Compound Name[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid
PubChem CID14535080
Molecular FormulaC15H22N3O8P
Molecular Weight403.33 g/mol
Exact Mass403.11
IUPAC Name[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid
SMILESCCCCCCC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)P(=O)(O)O
InChIInChI=1S/C15H22N3O8P/c1-2-3-4-5-6-7-14(27(24,25)26)16-15(19)11-8-12(17(20)21)10-13(9-11)18(22)23/h8-10,14H,2-7H2,1H3,(H,16,19)(H2,24,25,26)/t14-/m1/s1
InChIKeyTWRDIHXAERMTTA-CQSZACIVSA-N
XLogP3.10
TPSA172.91 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500403.33
LogP ≤ 53.10
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

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

ethyl 2-[(3,5-dinitrobenzoyl)amino]nonanoate
CID 86174206
N-dodecyl-3,5-dinitrobenzamide
CID 3416063
3,5-dinitro-N-undecylbenzamide
CID 5056221
N-hexan-3-yl-3,5-dinitrobenzamide
CID 140574363
N-[(2R)-3-methyl-1-oxo-1-(propylamino)butan-2-yl]-3,5-dinitrobenzamide
CID 14440645
N-[(1S)-1-(4-dodecylphenyl)ethyl]-3,5-dinitrobenzamide
CID 101052220
3,5-dinitro-N-[(2S)-1-oxo-1-(propylamino)propan-2-yl]benzamide
CID 14440643
N-[(2R)-4-methyl-1-oxo-1-(pentylamino)pentan-2-yl]-3,5-dinitrobenzamide
CID 102217344
N-(dodecylideneamino)-3,5-dinitrobenzamide
CID 3258147
3,5-dinitro-N-(1-phenylbutyl)benzamide
CID 71330970
octyl (2S)-2-[(3,5-dinitrobenzoyl)amino]-3-phenylpropanoate
CID 87109942
3-nitro-N-[2-(octan-2-ylamino)-2-oxoethyl]benzamide
CID 51185866

Frequently Asked Questions

What is the IUPAC name of [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid?
The IUPAC name of [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid (CID 14535080) is [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid.
What is the SMILES notation for [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid?
The canonical SMILES for [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid is CCCCCCC[C@H](NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1)P(=O)(O)O.
What is the InChIKey of [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid?
The InChIKey is TWRDIHXAERMTTA-CQSZACIVSA-N. The full InChI is InChI=1S/C15H22N3O8P/c1-2-3-4-5-6-7-14(27(24,25)26)16-15(19)11-8-12(17(20)21)10-13(9-11)18(22)23/h8-10,14H,2-7H2,1H3,(H,16,19)(H2,24,25,26)/t14-/m1/s1.
What are the key properties of [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid?
[(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid has a molecular weight of 403.33 g/mol, XLogP of 3.10, 11 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for [(1R)-1-[(3,5-dinitrobenzoyl)amino]octyl]phosphonic acid is sourced from PubChem (CID 14535080), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).