1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile

C17H16N6O3 — CID 173218589

IUPAC1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@@H](Cc4n[nH]nc4C=NO)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N6O3/c18-10-17(5-6-17)11-1-3-12(4-2-11)23-9-13(26-16(23)24)7-14-15(8-19-25)21-22-20-14/h1-4,8,13,25H,5-7,9H2,(H,20,21,22)/t13-/m1/s1
InChIKeyXNOIWPHRODESJR-CYBMUJFWSA-N
MW352.35 g/mol
LogP1.74
Rot. Bonds5

About 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile

1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile (PubChem CID 173218589) has the molecular formula C17H16N6O3 and a molecular weight of 352.35 g/mol. Its IUPAC name is 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
PubChem CID173218589
Molecular FormulaC17H16N6O3
Molecular Weight352.35 g/mol
Exact Mass352.13
IUPAC Name1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@@H](Cc4n[nH]nc4C=NO)OC3=O)cc2)CC1
InChIInChI=1S/C17H16N6O3/c18-10-17(5-6-17)11-1-3-12(4-2-11)23-9-13(26-16(23)24)7-14-15(8-19-25)21-22-20-14/h1-4,8,13,25H,5-7,9H2,(H,20,21,22)/t13-/m1/s1
InChIKeyXNOIWPHRODESJR-CYBMUJFWSA-N
XLogP1.74
TPSA127.49 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds5
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500352.35
LogP ≤ 51.74
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

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

1-[4-[(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 91273822
1-[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441457
1-[4-[5-(aminomethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile;methanimidamide
CID 142250529
1-[4-[5-[(5-methyltriazol-1-yl)methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441531
1-[4-[(5R)-2-oxo-5-(1,2,4-triazol-1-ylmethyl)-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 10215013
1-[4-[5-(imidazol-1-ylmethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441529
(2S)-2-chloro-N-[[(5S)-3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]propanamide
CID 10125997
1-[[3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]triazole-4-carbonitrile
CID 23441535
1-[4-[(5S)-2-oxo-5-[(pyridin-2-ylamino)methyl]-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 20616594
N-[[3-[4-[5-(1-cyanocyclopropyl)-2-pyridinyl]phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 73095812
N-[[3-[4-(1-cyanocyclopropyl)phenyl]-2-oxo-1,3-oxazolidin-5-yl]methyl]-4-methyl-1,3-thiazole-5-carboxamide
CID 23441483
(5R)-5-[[4-(hydroxyiminomethyl)triazol-1-yl]methyl]-3-[4-(1-isocyanocyclopropyl)phenyl]-1,3-oxazolidin-2-one
CID 90956136

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile (CID 173218589) is 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(N3C[C@@H](Cc4n[nH]nc4C=NO)OC3=O)cc2)CC1.
What is the InChIKey of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
The InChIKey is XNOIWPHRODESJR-CYBMUJFWSA-N. The full InChI is InChI=1S/C17H16N6O3/c18-10-17(5-6-17)11-1-3-12(4-2-11)23-9-13(26-16(23)24)7-14-15(8-19-25)21-22-20-14/h1-4,8,13,25H,5-7,9H2,(H,20,21,22)/t13-/m1/s1.
What are the key properties of 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile?
1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile has a molecular weight of 352.35 g/mol, XLogP of 1.74, 5 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5R)-5-[[5-(hydroxyiminomethyl)-2H-triazol-4-yl]methyl]-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 173218589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).