N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide

C13H20N2O4 — CID 138641122

IUPACN-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C=O
InChIInChI=1S/C13H20N2O4/c1-2-3-5-11(8-14(19)10-17)13(18)15-7-4-6-12(15)9-16/h4,6,9-12,19H,2-3,5,7-8H2,1H3/t11-,12+/m1/s1
InChIKeyKKSHYVQEGOORLA-NEPJUHHUSA-N
MW268.31 g/mol
LogP0.61
Rot. Bonds8

About N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide

N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide (PubChem CID 138641122) has the molecular formula C13H20N2O4 and a molecular weight of 268.31 g/mol. Its IUPAC name is N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide.

Molecular Properties

Compound NameN-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide
PubChem CID138641122
Molecular FormulaC13H20N2O4
Molecular Weight268.31 g/mol
Exact Mass268.14
IUPAC NameN-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide
SMILESCCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C=O
InChIInChI=1S/C13H20N2O4/c1-2-3-5-11(8-14(19)10-17)13(18)15-7-4-6-12(15)9-16/h4,6,9-12,19H,2-3,5,7-8H2,1H3/t11-,12+/m1/s1
InChIKeyKKSHYVQEGOORLA-NEPJUHHUSA-N
XLogP0.61
TPSA77.92 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.31
LogP ≤ 50.61
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'hydroxamic_acid', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide?
The IUPAC name of N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide (CID 138641122) is N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide.
What is the SMILES notation for N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide?
The canonical SMILES for N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide is CCCC[C@H](CN(O)C=O)C(=O)N1CC=C[C@H]1C=O.
What is the InChIKey of N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide?
The InChIKey is KKSHYVQEGOORLA-NEPJUHHUSA-N. The full InChI is InChI=1S/C13H20N2O4/c1-2-3-5-11(8-14(19)10-17)13(18)15-7-4-6-12(15)9-16/h4,6,9-12,19H,2-3,5,7-8H2,1H3/t11-,12+/m1/s1.
What are the key properties of N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide?
N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide has a molecular weight of 268.31 g/mol, XLogP of 0.61, 8 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(2R)-2-[(2S)-2-formyl-2,5-dihydropyrrole-1-carbonyl]hexyl]-N-hydroxyformamide is sourced from PubChem (CID 138641122), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).