(2S)-2-amino-2-(2-nitrophenyl)propanenitrile

C9H9N3O2 — CID 130719593

IUPAC(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
SMILESC[C@@](N)(C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-9(11,6-10)7-4-2-3-5-8(7)12(13)14/h2-5H,11H2,1H3/t9-/m1/s1
InChIKeyBICZEDNSGBENAP-SECBINFHSA-N
MW191.19 g/mol
LogP1.29
Rot. Bonds2

About (2S)-2-amino-2-(2-nitrophenyl)propanenitrile

(2S)-2-amino-2-(2-nitrophenyl)propanenitrile (PubChem CID 130719593) has the molecular formula C9H9N3O2 and a molecular weight of 191.19 g/mol. Its IUPAC name is (2S)-2-amino-2-(2-nitrophenyl)propanenitrile.

Molecular Properties

Compound Name(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
PubChem CID130719593
Molecular FormulaC9H9N3O2
Molecular Weight191.19 g/mol
Exact Mass191.07
IUPAC Name(2S)-2-amino-2-(2-nitrophenyl)propanenitrile
SMILESC[C@@](N)(C#N)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C9H9N3O2/c1-9(11,6-10)7-4-2-3-5-8(7)12(13)14/h2-5H,11H2,1H3/t9-/m1/s1
InChIKeyBICZEDNSGBENAP-SECBINFHSA-N
XLogP1.29
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms14
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500191.19
LogP ≤ 51.29
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

1-amino-2-(2-nitrophenyl)propan-2-ol
CID 56635721
1-nitro-2-(2-nitropropan-2-yl)benzene
CID 87409221
acetonitrile;1,2-dinitrobenzene
CID 174895848
methyl (2S)-2-amino-2-(2-nitrophenyl)propanoate
CID 175893615
1-tert-butyl-2-nitrobenzene;nitrous acid
CID 175422858
(2-nitrophenyl)methanetricarboxylic acid
CID 140983410
1-[bromo(dimethoxy)methyl]-2-nitrobenzene
CID 54203856
(E)-1,1-bis(2-nitrophenyl)but-2-ene-1,4-diamine
CID 154942548
2-(2-nitrophenyl)-2-phenoxy-2-phenylacetonitrile
CID 56925957
1,1-difluoro-2-(2-nitrophenyl)propan-2-ol
CID 80605364
N-(2-cyanopropan-2-yl)-2-nitrobenzenesulfonamide
CID 61127909
2-methyl-2-[4-(2-nitrophenyl)phenyl]propanenitrile
CID 71188452

Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-2-(2-nitrophenyl)propanenitrile?
The IUPAC name of (2S)-2-amino-2-(2-nitrophenyl)propanenitrile (CID 130719593) is (2S)-2-amino-2-(2-nitrophenyl)propanenitrile.
What is the SMILES notation for (2S)-2-amino-2-(2-nitrophenyl)propanenitrile?
The canonical SMILES for (2S)-2-amino-2-(2-nitrophenyl)propanenitrile is C[C@@](N)(C#N)c1ccccc1[N+](=O)[O-].
What is the InChIKey of (2S)-2-amino-2-(2-nitrophenyl)propanenitrile?
The InChIKey is BICZEDNSGBENAP-SECBINFHSA-N. The full InChI is InChI=1S/C9H9N3O2/c1-9(11,6-10)7-4-2-3-5-8(7)12(13)14/h2-5H,11H2,1H3/t9-/m1/s1.
What are the key properties of (2S)-2-amino-2-(2-nitrophenyl)propanenitrile?
(2S)-2-amino-2-(2-nitrophenyl)propanenitrile has a molecular weight of 191.19 g/mol, XLogP of 1.29, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-2-(2-nitrophenyl)propanenitrile is sourced from PubChem (CID 130719593), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).