(3S,5R)-7-azido-3,5-dihydroxyheptanenitrile

C7H12N4O2 — CID 24754589

IUPAC(3S,5R)-7-azido-3,5-dihydroxyheptanenitrile
SMILESN#CC[C@H](O)C[C@H](O)CCN=[N+]=[N-]
InChIInChI=1S/C7H12N4O2/c8-3-1-6(12)5-7(13)2-4-10-11-9/h6-7,12-13H,1-2,4-5H2/t6-,7+/m0/s1
InChIKeySPGNNNHBYXXBEH-NKWVEPMBSA-N
MW184.20 g/mol
LogP0.71
Rot. Bonds6

About (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile

(3S,5R)-7-azido-3,5-dihydroxyheptanenitrile (PubChem CID 24754589) has the molecular formula C7H12N4O2 and a molecular weight of 184.20 g/mol. Its IUPAC name is (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile.

Molecular Properties

Compound Name(3S,5R)-7-azido-3,5-dihydroxyheptanenitrile
PubChem CID24754589
Molecular FormulaC7H12N4O2
Molecular Weight184.20 g/mol
Exact Mass184.10
IUPAC Name(3S,5R)-7-azido-3,5-dihydroxyheptanenitrile
SMILESN#CC[C@H](O)C[C@H](O)CCN=[N+]=[N-]
InChIInChI=1S/C7H12N4O2/c8-3-1-6(12)5-7(13)2-4-10-11-9/h6-7,12-13H,1-2,4-5H2/t6-,7+/m0/s1
InChIKeySPGNNNHBYXXBEH-NKWVEPMBSA-N
XLogP0.71
TPSA113.01 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500184.20
LogP ≤ 50.71
H-Bond Donors ≤ 52
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

(5S)-3,5-dihydroxydecanenitrile
CID 71379501
3-hydroxypentanedi(15N)nitrile
CID 25240589
3-azido-2-hydroxypropanenitrile
CID 66429652
(2S)-5-azidopentane-1,2-diol
CID 22854627
5-azidopentane-1,2,4-triol
CID 90777098
3-azidopropanenitrile;ethane
CID 91064767
3-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879488
(3R)-4-azidobutane-1,3-diol
CID 130698557
4-azido-1-(4-ethynylphenyl)butane-1,2-diol
CID 171879017
dimethyl (2R,3S)-2,3-bis(2-azidoethyl)butanedioate
CID 59749614
(2S)-1-azido-4-methylpentan-2-ol
CID 99983319
2-(4-azido-1,2-dihydroxybutyl)-4-fluorobenzonitrile
CID 171879502

Frequently Asked Questions

What is the IUPAC name of (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile?
The IUPAC name of (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile (CID 24754589) is (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile.
What is the SMILES notation for (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile?
The canonical SMILES for (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile is N#CC[C@H](O)C[C@H](O)CCN=[N+]=[N-].
What is the InChIKey of (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile?
The InChIKey is SPGNNNHBYXXBEH-NKWVEPMBSA-N. The full InChI is InChI=1S/C7H12N4O2/c8-3-1-6(12)5-7(13)2-4-10-11-9/h6-7,12-13H,1-2,4-5H2/t6-,7+/m0/s1.
What are the key properties of (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile?
(3S,5R)-7-azido-3,5-dihydroxyheptanenitrile has a molecular weight of 184.20 g/mol, XLogP of 0.71, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S,5R)-7-azido-3,5-dihydroxyheptanenitrile is sourced from PubChem (CID 24754589), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).