(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride

C13H16ClNO7 — CID 25030439

IUPAC(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride
SMILESOC[C@H]1O[C@H](Oc2ccc(/C(Cl)=N/O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16ClNO7/c14-12(15-20)6-1-3-7(4-2-6)21-13-11(19)10(18)9(17)8(5-16)22-13/h1-4,8-11,13,16-20H,5H2/b15-12-/t8-,9+,10+,11-,13+/m1/s1
InChIKeyDMQUOBYNENNISS-GKFFVXKOSA-N
MW333.72 g/mol
LogP-0.76
Rot. Bonds4

About (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride

(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride (PubChem CID 25030439) has the molecular formula C13H16ClNO7 and a molecular weight of 333.72 g/mol. Its IUPAC name is (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride.

Molecular Properties

Compound Name(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride
PubChem CID25030439
Molecular FormulaC13H16ClNO7
Molecular Weight333.72 g/mol
Exact Mass333.06
IUPAC Name(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride
SMILESOC[C@H]1O[C@H](Oc2ccc(/C(Cl)=N/O)cc2)[C@H](O)[C@@H](O)[C@H]1O
InChIInChI=1S/C13H16ClNO7/c14-12(15-20)6-1-3-7(4-2-6)21-13-11(19)10(18)9(17)8(5-16)22-13/h1-4,8-11,13,16-20H,5H2/b15-12-/t8-,9+,10+,11-,13+/m1/s1
InChIKeyDMQUOBYNENNISS-GKFFVXKOSA-N
XLogP-0.76
TPSA131.97 Ų
H-Bond Donors5
H-Bond Acceptors8
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500333.72
LogP ≤ 5-0.76
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'oxime_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

(2S,3R,4R,5S,6R)-2-(4-chlorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 7078194
2-(hydroxymethyl)-6-[4-[3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenoxy]oxane-3,4,5-triol;methane
CID 159395031
(4-chlorophenyl)-[4-[(2S,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]methanone
CID 3068335
(3S,6R)-2-(hydroxymethyl)-6-[4-[4-[(2R,5S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]phenoxy]oxane-3,4,5-triol
CID 134423364
4-[(2S,3R,4R,5S,6S)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzoic acid
CID 51694320
1-[4-[(2R,3R,4S,5S,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxyphenyl]ethanone
CID 91496230
(3S,5S,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 90056515
(2R,3S,4R,5S,6R)-2-(hydroxymethyl)-6-(4-methylphenoxy)oxane-3,4,5-triol
CID 26917484
(3R,4S,5S,6R)-2-(4-fluorophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 90014619
(2R,3R,4S,5R)-2-(hydroxymethyl)-6-(4-iodophenoxy)oxane-3,4,5-triol
CID 54360485
(3S,4R,6S)-2-(hydroxymethyl)-6-(4-methoxyphenoxy)oxane-3,4,5-triol
CID 146852325
(2S,3S,4S,5R)-2-(4-aminophenoxy)-6-(hydroxymethyl)oxane-3,4,5-triol
CID 66509217

Frequently Asked Questions

What is the IUPAC name of (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride?
The IUPAC name of (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride (CID 25030439) is (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride.
What is the SMILES notation for (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride?
The canonical SMILES for (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride is OC[C@H]1O[C@H](Oc2ccc(/C(Cl)=N/O)cc2)[C@H](O)[C@@H](O)[C@H]1O.
What is the InChIKey of (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride?
The InChIKey is DMQUOBYNENNISS-GKFFVXKOSA-N. The full InChI is InChI=1S/C13H16ClNO7/c14-12(15-20)6-1-3-7(4-2-6)21-13-11(19)10(18)9(17)8(5-16)22-13/h1-4,8-11,13,16-20H,5H2/b15-12-/t8-,9+,10+,11-,13+/m1/s1.
What are the key properties of (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride?
(1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride has a molecular weight of 333.72 g/mol, XLogP of -0.76, 4 rotatable bonds, 5 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for (1Z)-N-hydroxy-4-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-(hydroxymethyl)oxan-2-yl]oxybenzenecarboximidoyl chloride is sourced from PubChem (CID 25030439), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).