N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide

C12H12N6O5 — CID 102186473

IUPACN-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide
SMILES[N-]=[N+]=N[C@H]1CCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O5/c13-16-15-11-3-1-2-10(11)14-12(19)7-4-8(17(20)21)6-9(5-7)18(22)23/h4-6,10-11H,1-3H2,(H,14,19)/t10-,11-/m0/s1
InChIKeySXJIYRZJYVGIFV-QWRGUYRKSA-N
MW320.27 g/mol
LogP2.46
Rot. Bonds5

About N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide

N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide (PubChem CID 102186473) has the molecular formula C12H12N6O5 and a molecular weight of 320.27 g/mol. Its IUPAC name is N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide.

Molecular Properties

Compound NameN-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide
PubChem CID102186473
Molecular FormulaC12H12N6O5
Molecular Weight320.27 g/mol
Exact Mass320.09
IUPAC NameN-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide
SMILES[N-]=[N+]=N[C@H]1CCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1
InChIInChI=1S/C12H12N6O5/c13-16-15-11-3-1-2-10(11)14-12(19)7-4-8(17(20)21)6-9(5-7)18(22)23/h4-6,10-11H,1-3H2,(H,14,19)/t10-,11-/m0/s1
InChIKeySXJIYRZJYVGIFV-QWRGUYRKSA-N
XLogP2.46
TPSA164.14 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500320.27
LogP ≤ 52.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', '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

N-[(1R,2R)-2-azidocycloheptyl]-4-nitrobenzamide
CID 102037484
N-[(1R)-2-azidocyclopentyl]-3,5-bis(trifluoromethyl)benzamide
CID 171932868
3-[[(1R,2S)-2-azidocyclopentyl]carbamoyl]-4-methylbenzoic acid
CID 167806664
1-N,3-N-dicyclopentyl-5-nitrobenzene-1,3-dicarboxamide
CID 4058305
N-cyclooctyl-3,5-dinitrobenzamide
CID 4130171
3-fluoro-N-[(1S,2S)-2-hydroxycyclohexyl]-5-nitrobenzamide
CID 104957240
3,5-dinitro-N-[(1R,2R)-2-phenylsulfanylcyclopentyl]benzamide
CID 101490077
N-[(1S,2S)-2-hydroxycyclopentyl]-4-nitrobenzamide
CID 95562447
N-[2-(bromomethyl)cyclohexyl]-3-fluoro-5-nitrobenzamide
CID 106367066
3-(cyclopropylcarbamoyl)-5-nitrobenzoic acid
CID 69078594
ethyl 3-[[(1S,2R)-2-methylcyclohexyl]carbamoyl]-5-nitrobenzoate
CID 9404070
3-bromo-N-cyclopropyl-5-nitrobenzamide
CID 26369865

Frequently Asked Questions

What is the IUPAC name of N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide?
The IUPAC name of N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide (CID 102186473) is N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide.
What is the SMILES notation for N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide?
The canonical SMILES for N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide is [N-]=[N+]=N[C@H]1CCC[C@@H]1NC(=O)c1cc([N+](=O)[O-])cc([N+](=O)[O-])c1.
What is the InChIKey of N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide?
The InChIKey is SXJIYRZJYVGIFV-QWRGUYRKSA-N. The full InChI is InChI=1S/C12H12N6O5/c13-16-15-11-3-1-2-10(11)14-12(19)7-4-8(17(20)21)6-9(5-7)18(22)23/h4-6,10-11H,1-3H2,(H,14,19)/t10-,11-/m0/s1.
What are the key properties of N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide?
N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide has a molecular weight of 320.27 g/mol, XLogP of 2.46, 5 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(1S,2S)-2-azidocyclopentyl]-3,5-dinitrobenzamide is sourced from PubChem (CID 102186473), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).