5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile

C16H19BrN2O5 — CID 87280165

IUPAC5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile
SMILESN#CC1CC2(NOCc3ccccc3)C(O)OC1(Br)CC(O)C2O
InChIInChI=1S/C16H19BrN2O5/c17-16-7-12(20)13(21)15(14(22)24-16,6-11(16)8-18)19-23-9-10-4-2-1-3-5-10/h1-5,11-14,19-22H,6-7,9H2
InChIKeyUTXVJJZOIIHGFW-UHFFFAOYSA-N
MW399.24 g/mol
LogP0.54
Rot. Bonds4

About 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile

5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile (PubChem CID 87280165) has the molecular formula C16H19BrN2O5 and a molecular weight of 399.24 g/mol. Its IUPAC name is 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile.

Molecular Properties

Compound Name5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile
PubChem CID87280165
Molecular FormulaC16H19BrN2O5
Molecular Weight399.24 g/mol
Exact Mass398.05
IUPAC Name5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile
SMILESN#CC1CC2(NOCc3ccccc3)C(O)OC1(Br)CC(O)C2O
InChIInChI=1S/C16H19BrN2O5/c17-16-7-12(20)13(21)15(14(22)24-16,6-11(16)8-18)19-23-9-10-4-2-1-3-5-10/h1-5,11-14,19-22H,6-7,9H2
InChIKeyUTXVJJZOIIHGFW-UHFFFAOYSA-N
XLogP0.54
TPSA114.97 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms24
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500399.24
LogP ≤ 50.54
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Related Compounds

2-fluoro-2-phenylmethoxycyclopropane-1-carbonitrile
CID 14763608
(3R,7S)-5-(phenylmethoxyamino)-2-oxabicyclo[3.2.2]non-8-ene-3,6,7-triol
CID 88561265
(1R,3S)-9-hydroxy-3,8-dimethyl-5-(phenylmethoxyamino)-2-oxabicyclo[3.3.1]non-6-ene-6-carbaldehyde
CID 88555928
(3R,4R,5S,6R)-4,5-dihydroxy-6-phenylmethoxyoxane-3-carbonitrile
CID 12002844
6-hydroxy-2,2-dimethyl-7-phenylmethoxy-5,6,7,7a-tetrahydro-3aH-[1,3]dioxolo[4,5-b]pyran-5-carbonitrile
CID 73175458
(2R,3R,4aR,5S,8S,8aS)-2,3-dimethyl-2,3,5-tris(phenylmethoxy)-5,7,8,8a-tetrahydro-4aH-pyrano[3,4-b][1,4]dioxin-8-ol
CID 11641941
(1S,3S,7S,9R)-5,5,11,11-tetramethyl-8-phenylmethoxy-4,6,10,12-tetraoxatricyclo[7.3.0.03,7]dodecan-2-ol
CID 14409479
(3aR,4R,5R,6S,7R,7aR)-2,2-dimethyl-4,7-bis(phenylmethoxy)-3a,4,5,6,7,7a-hexahydro-1,3-benzodioxole-5,6-diol
CID 10715972
2,2-diphenoxycyclopropane-1-carbonitrile
CID 71364834
(2R,3S,4R,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11564962
(2R,3R,4S,5S)-2-phenylmethoxyoxane-3,4,5-triol
CID 11253449
(3aR,5R,6R,6aR)-2,2-dimethyl-6-phenylmethoxy-3a,5,6,6a-tetrahydrofuro[2,3-d][1,3]dioxole-5-carbonitrile
CID 11608796

Frequently Asked Questions

What is the IUPAC name of 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile?
The IUPAC name of 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile (CID 87280165) is 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile.
What is the SMILES notation for 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile?
The canonical SMILES for 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile is N#CC1CC2(NOCc3ccccc3)C(O)OC1(Br)CC(O)C2O.
What is the InChIKey of 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile?
The InChIKey is UTXVJJZOIIHGFW-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H19BrN2O5/c17-16-7-12(20)13(21)15(14(22)24-16,6-11(16)8-18)19-23-9-10-4-2-1-3-5-10/h1-5,11-14,19-22H,6-7,9H2.
What are the key properties of 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile?
5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile has a molecular weight of 399.24 g/mol, XLogP of 0.54, 4 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 5-bromo-2,3,7-trihydroxy-1-(phenylmethoxyamino)-6-oxabicyclo[3.2.2]nonane-9-carbonitrile is sourced from PubChem (CID 87280165), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).