CID 59015719

C15H16BN5O3 — CID 59015719

IUPAC—
SMILES[B]C(=O)N1CCCc2cc(N3C[C@H](CN=[N+]=[N-])OC3=O)ccc2C1
InChIInChI=1S/C15H16BN5O3/c16-14(22)20-5-1-2-10-6-12(4-3-11(10)8-20)21-9-13(7-18-19-17)24-15(21)23/h3-4,6,13H,1-2,5,7-9H2/t13-/m0/s1
InChIKeyAEDUVIJDKMWQCS-ZDUSSCGKSA-N
MW325.14 g/mol
LogP2.36
Rot. Bonds3

About CID 59015719

CID 59015719 (PubChem CID 59015719) has the molecular formula C15H16BN5O3 and a molecular weight of 325.14 g/mol.

Molecular Properties

Compound NameCID 59015719
PubChem CID59015719
Molecular FormulaC15H16BN5O3
Molecular Weight325.14 g/mol
Exact Mass325.13
IUPAC Name—
SMILES[B]C(=O)N1CCCc2cc(N3C[C@H](CN=[N+]=[N-])OC3=O)ccc2C1
InChIInChI=1S/C15H16BN5O3/c16-14(22)20-5-1-2-10-6-12(4-3-11(10)8-20)21-9-13(7-18-19-17)24-15(21)23/h3-4,6,13H,1-2,5,7-9H2/t13-/m0/s1
InChIKeyAEDUVIJDKMWQCS-ZDUSSCGKSA-N
XLogP2.36
TPSA98.61 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500325.14
LogP ≤ 52.36
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'azo_A(324)', 'substructure': 'N/A'}, {'alert_name': 'Azido_group', 'substructure': 'N/A'}, {'alert_name': 'diazo_group', 'substructure': 'N/A'}, {'alert_name': 'heavy_metal', 'substructure': 'N/A'}, {'alert_name': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

tert-butyl 7-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-1,3,4,5-tetrahydro-2-benzazepine-2-carboxylate
CID 71145958
CID 59015706
CID 59015706
5-(azidomethyl)-3-(6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-3-yl)-1,3-oxazolidin-2-one
CID 72636944
N-[[3-(2-acetyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10154607
5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
N-[[(5S)-3-(2-methyl-1,3,4,5-tetrahydro-2-benzazepin-7-yl)-2-oxo-1,3-oxazolidin-5-yl]methyl]acetamide
CID 10448522
(5R)-5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 11458625
5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 14011262
(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216
(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 86591695
(5R)-5-(azidomethyl)-3-(3-fluoro-4-methylsulfanylphenyl)-1,3-oxazolidin-2-one
CID 59905900
5-(azidomethyl)-3-(4-propan-2-ylphenyl)-1,3-oxazolidin-2-one
CID 14011248

Frequently Asked Questions

What is the IUPAC name of CID 59015719?
The IUPAC name of CID 59015719 (CID 59015719) is not available.
What is the SMILES notation for CID 59015719?
The canonical SMILES for CID 59015719 is [B]C(=O)N1CCCc2cc(N3C[C@H](CN=[N+]=[N-])OC3=O)ccc2C1.
What is the InChIKey of CID 59015719?
The InChIKey is AEDUVIJDKMWQCS-ZDUSSCGKSA-N. The full InChI is InChI=1S/C15H16BN5O3/c16-14(22)20-5-1-2-10-6-12(4-3-11(10)8-20)21-9-13(7-18-19-17)24-15(21)23/h3-4,6,13H,1-2,5,7-9H2/t13-/m0/s1.
What are the key properties of CID 59015719?
CID 59015719 has a molecular weight of 325.14 g/mol, XLogP of 2.36, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for CID 59015719 is sourced from PubChem (CID 59015719), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).