(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride

C9H10ClN3O2 — CID 171259803

IUPAC(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O2.ClH/c10-5-4-9(11)7-2-1-3-8(6-7)12(13)14;/h1-3,6,9H,4,11H2;1H/t9-;/m0./s1
InChIKeyZXQSQPFCEZAHAO-FVGYRXGTSA-N
MW227.65 g/mol
LogP1.93
Rot. Bonds3

About (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride

(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride (PubChem CID 171259803) has the molecular formula C9H10ClN3O2 and a molecular weight of 227.65 g/mol. Its IUPAC name is (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride.

Molecular Properties

Compound Name(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
PubChem CID171259803
Molecular FormulaC9H10ClN3O2
Molecular Weight227.65 g/mol
Exact Mass227.05
IUPAC Name(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride
SMILESCl.N#CC[C@H](N)c1cccc([N+](=O)[O-])c1
InChIInChI=1S/C9H9N3O2.ClH/c10-5-4-9(11)7-2-1-3-8(6-7)12(13)14;/h1-3,6,9H,4,11H2;1H/t9-;/m0./s1
InChIKeyZXQSQPFCEZAHAO-FVGYRXGTSA-N
XLogP1.93
TPSA92.95 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500227.65
LogP ≤ 51.93
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-(3-nitrophenyl)butan-1-amine
CID 43200371
3-amino-3-(3-nitrophenyl)propanamide
CID 18949390
(1S)-1-(3-nitrophenyl)but-3-en-1-amine
CID 171217518
1-(3-nitrophenyl)ethanamine;hydrochloride
CID 23105088
(1R)-4,4,4-trifluoro-1-(3-nitrophenyl)butan-1-amine
CID 171198017
2-methylsulfonyl-1-(3-nitrophenyl)ethanamine
CID 82359807
(3S)-3-amino-3-(4-fluoro-3-nitrophenyl)propanenitrile
CID 131558946
3-[1-(3-nitrophenyl)ethylamino]propanenitrile
CID 43183235
(3R)-3-(3-nitrophenyl)-3-piperazin-1-ylpropanenitrile
CID 171306497
3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 55295532
3-amino-3-[3-(difluoromethyl)phenyl]propanenitrile
CID 55269014
(3R)-3-amino-3-(3-sulfanylphenyl)propanenitrile
CID 130631108

Frequently Asked Questions

What is the IUPAC name of (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride?
The IUPAC name of (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride (CID 171259803) is (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride.
What is the SMILES notation for (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride?
The canonical SMILES for (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride is Cl.N#CC[C@H](N)c1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride?
The InChIKey is ZXQSQPFCEZAHAO-FVGYRXGTSA-N. The full InChI is InChI=1S/C9H9N3O2.ClH/c10-5-4-9(11)7-2-1-3-8(6-7)12(13)14;/h1-3,6,9H,4,11H2;1H/t9-;/m0./s1.
What are the key properties of (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride?
(3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride has a molecular weight of 227.65 g/mol, XLogP of 1.93, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (3S)-3-amino-3-(3-nitrophenyl)propanenitrile;hydrochloride is sourced from PubChem (CID 171259803), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).