2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile

C5H9N5 — CID 130624404

IUPAC2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile
SMILESC[C@@H](CN=[N+]=[N-])NCC#N
InChIInChI=1S/C5H9N5/c1-5(4-9-10-7)8-3-2-6/h5,8H,3-4H2,1H3/t5-/m0/s1
InChIKeySDMCROFRTLHDPR-YFKPBYRVSA-N
MW139.16 g/mol
LogP0.80
Rot. Bonds4

About 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile

2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile (PubChem CID 130624404) has the molecular formula C5H9N5 and a molecular weight of 139.16 g/mol. Its IUPAC name is 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile.

Molecular Properties

Compound Name2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile
PubChem CID130624404
Molecular FormulaC5H9N5
Molecular Weight139.16 g/mol
Exact Mass139.09
IUPAC Name2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile
SMILESC[C@@H](CN=[N+]=[N-])NCC#N
InChIInChI=1S/C5H9N5/c1-5(4-9-10-7)8-3-2-6/h5,8H,3-4H2,1H3/t5-/m0/s1
InChIKeySDMCROFRTLHDPR-YFKPBYRVSA-N
XLogP0.80
TPSA84.58 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms10
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500139.16
LogP ≤ 50.80
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

1-azido-2-chloropropane
CID 141342306
3-azido-2-hydroxypropanenitrile
CID 66429652
3-azidopropanenitrile;ethane
CID 91064767
methyl 3-[(1-azidopropan-2-ylamino)methyl]benzoate
CID 118131937
1-azido-3-methylpentan-2-ol
CID 116691796
1-azido-2-isocyanopropane
CID 75114024
(2R)-1-azido-2-fluoro-3-methylbutane
CID 89243299
3-[[(2S)-1-azidopropan-2-yl]amino]-N-(4-fluorophenyl)propanamide
CID 167968472
methyl 3-azido-2-(butan-2-ylamino)propanoate
CID 66427531
(2R)-3-azido-2-(2-methylpropanoylamino)propanoic acid
CID 122451171
(2R)-3-azido-2-methylpropanoic acid
CID 13116883
(2S)-1-azido-4-methylpentan-2-ol
CID 99983319

Frequently Asked Questions

What is the IUPAC name of 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile?
The IUPAC name of 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile (CID 130624404) is 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile.
What is the SMILES notation for 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile?
The canonical SMILES for 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile is C[C@@H](CN=[N+]=[N-])NCC#N.
What is the InChIKey of 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile?
The InChIKey is SDMCROFRTLHDPR-YFKPBYRVSA-N. The full InChI is InChI=1S/C5H9N5/c1-5(4-9-10-7)8-3-2-6/h5,8H,3-4H2,1H3/t5-/m0/s1.
What are the key properties of 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile?
2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile has a molecular weight of 139.16 g/mol, XLogP of 0.80, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2S)-1-azidopropan-2-yl]amino]acetonitrile is sourced from PubChem (CID 130624404), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).