(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile

C9H8N2O2 — CID 130857097

IUPAC(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
SMILESN#C[C@@H](N)c1cccc2c1OCO2
InChIInChI=1S/C9H8N2O2/c10-4-7(11)6-2-1-3-8-9(6)13-5-12-8/h1-3,7H,5,11H2/t7-/m1/s1
InChIKeyAWZVHUBBXRQJJO-SSDOTTSWSA-N
MW176.17 g/mol
LogP0.94
Rot. Bonds1

About (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile

(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile (PubChem CID 130857097) has the molecular formula C9H8N2O2 and a molecular weight of 176.17 g/mol. Its IUPAC name is (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
PubChem CID130857097
Molecular FormulaC9H8N2O2
Molecular Weight176.17 g/mol
Exact Mass176.06
IUPAC Name(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile
SMILESN#C[C@@H](N)c1cccc2c1OCO2
InChIInChI=1S/C9H8N2O2/c10-4-7(11)6-2-1-3-8-9(6)13-5-12-8/h1-3,7H,5,11H2/t7-/m1/s1
InChIKeyAWZVHUBBXRQJJO-SSDOTTSWSA-N
XLogP0.94
TPSA68.27 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds1
Heavy Atoms13
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500176.17
LogP ≤ 50.94
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

(1R)-1-(1,3-benzodioxol-4-yl)-2,2-difluoroethanamine
CID 130692389
1-(1,3-benzodioxol-4-yl)propan-1-amine
CID 55283444
(2R)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 66513528
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)ethanol
CID 55277961
(1S)-1-(1,3-benzodioxol-4-yl)propane-1,3-diamine;hydrochloride
CID 171224743
(1R)-1-(1,3-benzodioxol-4-yl)propan-1-amine;hydrochloride
CID 171205176
(3R)-3-amino-3-(1,3-benzodioxol-4-yl)-2,2-dimethylpropan-1-ol
CID 131279088
(2S,3S)-3-amino-3-(1,3-benzodioxol-4-yl)-1,1,1-trifluoropropan-2-ol
CID 171270594
(1R,2S)-1-amino-1-(1,3-benzodioxol-4-yl)-3-phenylpropan-2-ol;hydrochloride
CID 171264931
(1R)-1-(1,3-benzodioxol-4-yl)-4,4,4-trifluorobutan-1-amine;hydrochloride
CID 171205188
(S)-1,3-benzodioxol-4-yl-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)methanamine
CID 171191395
2-(2,3-dihydro-1,4-benzodioxin-5-yl)propanenitrile
CID 83684567

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile?
The IUPAC name of (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile (CID 130857097) is (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile.
What is the SMILES notation for (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile?
The canonical SMILES for (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile is N#C[C@@H](N)c1cccc2c1OCO2.
What is the InChIKey of (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile?
The InChIKey is AWZVHUBBXRQJJO-SSDOTTSWSA-N. The full InChI is InChI=1S/C9H8N2O2/c10-4-7(11)6-2-1-3-8-9(6)13-5-12-8/h1-3,7H,5,11H2/t7-/m1/s1.
What are the key properties of (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile?
(2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile has a molecular weight of 176.17 g/mol, XLogP of 0.94, 1 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(1,3-benzodioxol-4-yl)acetonitrile is sourced from PubChem (CID 130857097), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).