N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide

C13H16N2O6 — CID 10518008

IUPACN-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide
SMILESO=C(N/N=C1/O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H16N2O6/c16-6-8(17)11-9(18)10(19)13(21-11)15-14-12(20)7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/b15-13+/t8-,9-,10-,11+/m1/s1
InChIKeyJPWHBKLMPUGZPN-HXONXNIPSA-N
MW296.28 g/mol
LogP-1.80
Rot. Bonds4

About N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide

N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide (PubChem CID 10518008) has the molecular formula C13H16N2O6 and a molecular weight of 296.28 g/mol. Its IUPAC name is N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide.

Molecular Properties

Compound NameN-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide
PubChem CID10518008
Molecular FormulaC13H16N2O6
Molecular Weight296.28 g/mol
Exact Mass296.10
IUPAC NameN-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide
SMILESO=C(N/N=C1/O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1
InChIInChI=1S/C13H16N2O6/c16-6-8(17)11-9(18)10(19)13(21-11)15-14-12(20)7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/b15-13+/t8-,9-,10-,11+/m1/s1
InChIKeyJPWHBKLMPUGZPN-HXONXNIPSA-N
XLogP-1.80
TPSA131.61 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500296.28
LogP ≤ 5-1.80
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

N'-[(1E)-2,3,4,5-tetrahydroxyhexylidene]benzohydrazide
CID 5970679
N-[(E)-[(2S,3S,4R,5S)-2,3,4,5,6-pentahydroxyhexylidene]amino]benzamide
CID 145985186
Arabinose-benzoylhydrazon
CID 129888589
N-[(E)-2,3,4,5,6-pentahydroxyhexylideneamino]benzamide
CID 5381368
N-[(Z)-[(5E)-5-(benzoylhydrazono)-2-(1,2-dihydroxyethyl)-4-oxo-tetrahydrofuran-3-ylidene]amino]benzamide
CID 9574243
N-[(E)-[(2S)-2,3-dihydroxypropylidene]amino]benzamide
CID 10584470
3-Deoxyglucosulose-benzoylhydrazone
CID 129720185
d-Glucose benzoyl-hydrazone
CID 129720602
d-Galactose 2-sulfanylbenzoylhydrazone
CID 129740820
d-Mannose 2-sulfanylbenzoylhydrazone
CID 129740861
d-Glucose 2-sulfanylbenzoylhydrazone
CID 129740902
4-methyl-N-[(E)-[(2R,3R,4S,5R,6R)-3,4,5-trihydroxy-6-methoxyoxan-2-yl]methylideneamino]benzamide
CID 176433256

Frequently Asked Questions

What is the IUPAC name of N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide?
The IUPAC name of N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide (CID 10518008) is N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide.
What is the SMILES notation for N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide?
The canonical SMILES for N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide is O=C(N/N=C1/O[C@@H]([C@H](O)CO)[C@H](O)[C@H]1O)c1ccccc1.
What is the InChIKey of N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide?
The InChIKey is JPWHBKLMPUGZPN-HXONXNIPSA-N. The full InChI is InChI=1S/C13H16N2O6/c16-6-8(17)11-9(18)10(19)13(21-11)15-14-12(20)7-4-2-1-3-5-7/h1-5,8-11,16-19H,6H2,(H,14,20)/b15-13+/t8-,9-,10-,11+/m1/s1.
What are the key properties of N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide?
N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide has a molecular weight of 296.28 g/mol, XLogP of -1.80, 4 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-[(3R,4R,5S)-5-[(1R)-1,2-dihydroxyethyl]-3,4-dihydroxyoxolan-2-ylidene]amino]benzamide is sourced from PubChem (CID 10518008), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).