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

C12H12ClN3O3 — CID 55057857

IUPAC3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
SMILESN#CC(COc1cc(Cl)ccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H12ClN3O3/c13-8-1-4-11(16(17)18)12(5-8)19-7-10(6-14)15-9-2-3-9/h1,4-5,9-10,15H,2-3,7H2
InChIKeyBXWDLEXNXXADKM-UHFFFAOYSA-N
MW281.70 g/mol
LogP2.27
Rot. Bonds6

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

3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile (PubChem CID 55057857) has the molecular formula C12H12ClN3O3 and a molecular weight of 281.70 g/mol. Its IUPAC name is 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile.

Molecular Properties

Compound Name3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
PubChem CID55057857
Molecular FormulaC12H12ClN3O3
Molecular Weight281.70 g/mol
Exact Mass281.06
IUPAC Name3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile
SMILESN#CC(COc1cc(Cl)ccc1[N+](=O)[O-])NC1CC1
InChIInChI=1S/C12H12ClN3O3/c13-8-1-4-11(16(17)18)12(5-8)19-7-10(6-14)15-9-2-3-9/h1,4-5,9-10,15H,2-3,7H2
InChIKeyBXWDLEXNXXADKM-UHFFFAOYSA-N
XLogP2.27
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.70
LogP ≤ 52.27
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
2-amino-3-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62306389
2-amino-3-(5-chloro-2-nitrophenoxy)-2-cyclopropylpropanenitrile
CID 63908427
N-[2-[(5-chloro-2-nitrophenoxy)methyl]prop-2-enyl]cyclopropanamine
CID 103067182
4-chloro-2-(chloromethoxy)-1-nitrobenzene
CID 79529891
2-(5-chloro-2-nitrophenoxy)propanenitrile
CID 62304498
2-(cyclopropylamino)-3-(5-methoxy-2-nitrophenoxy)propanoic acid
CID 102703444
4-chloro-1-nitro-2-(2-phenoxyethoxy)benzene
CID 78976905
4-chloro-2-[2-(2-methylpropoxy)ethoxy]-1-nitrobenzene
CID 106459961
3-(4-bromo-5-fluoro-2-nitrophenoxy)-2-(methylamino)propanenitrile
CID 103483989
(5-chloro-2-nitrophenoxy)cycloheptane
CID 82935207
4-(5-chloro-2-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62304681

Frequently Asked Questions

What is the IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile?
The IUPAC name of 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile (CID 55057857) is 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile.
What is the SMILES notation for 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile?
The canonical SMILES for 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile is N#CC(COc1cc(Cl)ccc1[N+](=O)[O-])NC1CC1.
What is the InChIKey of 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile?
The InChIKey is BXWDLEXNXXADKM-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12ClN3O3/c13-8-1-4-11(16(17)18)12(5-8)19-7-10(6-14)15-9-2-3-9/h1,4-5,9-10,15H,2-3,7H2.
What are the key properties of 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile?
3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile has a molecular weight of 281.70 g/mol, XLogP of 2.27, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(5-chloro-2-nitrophenoxy)-2-(cyclopropylamino)propanenitrile is sourced from PubChem (CID 55057857), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).