2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile

C9H8ClN3O3 — CID 62306389

IUPAC2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
SMILESN#CC(N)COc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O3/c10-6-1-2-8(13(14)15)9(3-6)16-5-7(12)4-11/h1-3,7H,5,12H2
InChIKeyRCECSHCDECLSSA-UHFFFAOYSA-N
MW241.63 g/mol
LogP1.48
Rot. Bonds4

About 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile

2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile (PubChem CID 62306389) has the molecular formula C9H8ClN3O3 and a molecular weight of 241.63 g/mol. Its IUPAC name is 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile.

Molecular Properties

Compound Name2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
PubChem CID62306389
Molecular FormulaC9H8ClN3O3
Molecular Weight241.63 g/mol
Exact Mass241.03
IUPAC Name2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
SMILESN#CC(N)COc1cc(Cl)ccc1[N+](=O)[O-]
InChIInChI=1S/C9H8ClN3O3/c10-6-1-2-8(13(14)15)9(3-6)16-5-7(12)4-11/h1-3,7H,5,12H2
InChIKeyRCECSHCDECLSSA-UHFFFAOYSA-N
XLogP1.48
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500241.63
LogP ≤ 51.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

3-(5-chloro-2-nitrophenoxy)-2-methylpropanenitrile
CID 115002720
3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
CID 55057857
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile
CID 63908427
(2R)-2-amino-2-(4-chloro-2-nitrophenyl)acetonitrile
CID 131015148
2-amino-3-(4-chlorophenoxy)propanenitrile
CID 55270020
9-(5-chloro-2-nitrophenoxy)nonane-1-thiol
CID 105344440
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
4-(5-chloro-2-nitrophenoxy)butan-2-one
CID 62306218
3-(5-chloro-2-nitrophenoxy)propanehydrazide
CID 63568929

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile?
The IUPAC name of 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile (CID 62306389) is 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile.
What is the SMILES notation for 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile?
The canonical SMILES for 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile is N#CC(N)COc1cc(Cl)ccc1[N+](=O)[O-].
What is the InChIKey of 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile?
The InChIKey is RCECSHCDECLSSA-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H8ClN3O3/c10-6-1-2-8(13(14)15)9(3-6)16-5-7(12)4-11/h1-3,7H,5,12H2.
What are the key properties of 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile?
2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile has a molecular weight of 241.63 g/mol, XLogP of 1.48, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile is sourced from PubChem (CID 62306389), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).