1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile

C14H12BrN5O2 — CID 20616591

IUPAC1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@H](CN=[N+]=[N-])OC3=O)cc2Br)CC1
InChIInChI=1S/C14H12BrN5O2/c15-12-5-9(1-2-11(12)14(8-16)3-4-14)20-7-10(6-18-19-17)22-13(20)21/h1-2,5,10H,3-4,6-7H2/t10-/m0/s1
InChIKeyCTZLOWYLBZRXFJ-JTQLQIEISA-N
MW362.19 g/mol
LogP3.64
Rot. Bonds4

About 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile

1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile (PubChem CID 20616591) has the molecular formula C14H12BrN5O2 and a molecular weight of 362.19 g/mol. Its IUPAC name is 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile.

Molecular Properties

Compound Name1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile
PubChem CID20616591
Molecular FormulaC14H12BrN5O2
Molecular Weight362.19 g/mol
Exact Mass361.02
IUPAC Name1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile
SMILESN#CC1(c2ccc(N3C[C@H](CN=[N+]=[N-])OC3=O)cc2Br)CC1
InChIInChI=1S/C14H12BrN5O2/c15-12-5-9(1-2-11(12)14(8-16)3-4-14)20-7-10(6-18-19-17)22-13(20)21/h1-2,5,10H,3-4,6-7H2/t10-/m0/s1
InChIKeyCTZLOWYLBZRXFJ-JTQLQIEISA-N
XLogP3.64
TPSA102.09 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500362.19
LogP ≤ 53.64
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': 'quaternary_nitrogen_3', 'substructure': 'N/A'}

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Related Compounds

5-(azidomethyl)-3-(4-methylphenyl)-1,3-oxazolidin-2-one
CID 58239154
(5R)-5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 11458625
5-(azidomethyl)-3-phenyl-1,3-oxazolidin-2-one
CID 14011262
5-(azidomethyl)-3-(6-oxo-5,7,8,9-tetrahydrobenzo[7]annulen-3-yl)-1,3-oxazolidin-2-one
CID 72636944
(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
4-[2-fluoro-4-[(5R)-5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]-1-oxothiane-4-carbonitrile
CID 53344678
1-[4-[5-(hydroxymethyl)-2-oxo-1,3-oxazolidin-3-yl]phenyl]cyclopropane-1-carbonitrile
CID 23441457
(2,3,4,5,6-pentafluorophenyl) 4-[(5S)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-fluorobenzoate
CID 22966216
(5R)-5-(azidomethyl)-3-[3-fluoro-4-(4-oxo-2,3-dihydropyridin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 58697735
(5S)-5-(azidomethyl)-3-[4-(3-fluoro-4-oxopiperidin-1-yl)phenyl]-1,3-oxazolidin-2-one
CID 86591695
(5R)-5-(azidomethyl)-3-[4-(1,2-oxazol-3-yl)phenyl]-1,3-oxazolidin-2-one
CID 86604589

Frequently Asked Questions

What is the IUPAC name of 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile?
The IUPAC name of 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile (CID 20616591) is 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile.
What is the SMILES notation for 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile?
The canonical SMILES for 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile is N#CC1(c2ccc(N3C[C@H](CN=[N+]=[N-])OC3=O)cc2Br)CC1.
What is the InChIKey of 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile?
The InChIKey is CTZLOWYLBZRXFJ-JTQLQIEISA-N. The full InChI is InChI=1S/C14H12BrN5O2/c15-12-5-9(1-2-11(12)14(8-16)3-4-14)20-7-10(6-18-19-17)22-13(20)21/h1-2,5,10H,3-4,6-7H2/t10-/m0/s1.
What are the key properties of 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile?
1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile has a molecular weight of 362.19 g/mol, XLogP of 3.64, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[(5R)-5-(azidomethyl)-2-oxo-1,3-oxazolidin-3-yl]-2-bromophenyl]cyclopropane-1-carbonitrile is sourced from PubChem (CID 20616591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).