N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide

C13H16ClNO4 — CID 18645527

IUPACN-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide
SMILESCC(=O)N(O)[C@H]1c2cc(Cl)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C13H16ClNO4/c1-7(16)15(18)11-9-6-8(14)4-5-10(9)19-13(2,3)12(11)17/h4-6,11-12,17-18H,1-3H3/t11-,12+/m0/s1
InChIKeyCBJRUOXWMGPUQG-NWDGAFQWSA-N
MW285.73 g/mol
LogP2.15
Rot. Bonds1

About N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide

N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide (PubChem CID 18645527) has the molecular formula C13H16ClNO4 and a molecular weight of 285.73 g/mol. Its IUPAC name is N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide.

Molecular Properties

Compound NameN-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide
PubChem CID18645527
Molecular FormulaC13H16ClNO4
Molecular Weight285.73 g/mol
Exact Mass285.08
IUPAC NameN-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide
SMILESCC(=O)N(O)[C@H]1c2cc(Cl)ccc2OC(C)(C)[C@@H]1O
InChIInChI=1S/C13H16ClNO4/c1-7(16)15(18)11-9-6-8(14)4-5-10(9)19-13(2,3)12(11)17/h4-6,11-12,17-18H,1-3H3/t11-,12+/m0/s1
InChIKeyCBJRUOXWMGPUQG-NWDGAFQWSA-N
XLogP2.15
TPSA70.00 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.73
LogP ≤ 52.15
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'hydroxamic_acid', '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-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide?
The IUPAC name of N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide (CID 18645527) is N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide.
What is the SMILES notation for N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide?
The canonical SMILES for N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide is CC(=O)N(O)[C@H]1c2cc(Cl)ccc2OC(C)(C)[C@@H]1O.
What is the InChIKey of N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide?
The InChIKey is CBJRUOXWMGPUQG-NWDGAFQWSA-N. The full InChI is InChI=1S/C13H16ClNO4/c1-7(16)15(18)11-9-6-8(14)4-5-10(9)19-13(2,3)12(11)17/h4-6,11-12,17-18H,1-3H3/t11-,12+/m0/s1.
What are the key properties of N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide?
N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide has a molecular weight of 285.73 g/mol, XLogP of 2.15, 1 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(3R,4S)-6-chloro-3-hydroxy-2,2-dimethyl-3,4-dihydrochromen-4-yl]-N-hydroxyacetamide is sourced from PubChem (CID 18645527), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).