3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile

C12H14ClN3O3 — CID 55036073

IUPAC3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H14ClN3O3/c1-2-5-15-9(7-14)8-19-10-3-4-12(16(17)18)11(13)6-10/h3-4,6,9,15H,2,5,8H2,1H3
InChIKeyGEBFFPPISYONAW-UHFFFAOYSA-N
MW283.72 g/mol
LogP2.52
Rot. Bonds7

About 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile

3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile (PubChem CID 55036073) has the molecular formula C12H14ClN3O3 and a molecular weight of 283.72 g/mol. Its IUPAC name is 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
PubChem CID55036073
Molecular FormulaC12H14ClN3O3
Molecular Weight283.72 g/mol
Exact Mass283.07
IUPAC Name3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile
SMILESCCCNC(C#N)COc1ccc([N+](=O)[O-])c(Cl)c1
InChIInChI=1S/C12H14ClN3O3/c1-2-5-15-9(7-14)8-19-10-3-4-12(16(17)18)11(13)6-10/h3-4,6,9,15H,2,5,8H2,1H3
InChIKeyGEBFFPPISYONAW-UHFFFAOYSA-N
XLogP2.52
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500283.72
LogP ≤ 52.52
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

4-(5-fluoro-2-nitrophenoxy)-2-(propylamino)butanenitrile
CID 63028650
2-chloro-4-(3,3-diethoxypropoxy)-1-nitrobenzene
CID 63630478
1-(3-chloro-4-nitrophenoxy)-3-(2-methylpropylamino)propan-2-ol
CID 115476090
4-(2-bromo-3,3,3-trifluoropropoxy)-2-chloro-1-nitrobenzene
CID 64757700
4-(3-chloro-4-nitrophenoxy)butan-2-one
CID 62111779
2-chloro-4-(2-methylprop-2-enoxy)-1-nitrobenzene
CID 78977095
2-[(3-chloro-4-nitrophenoxy)methyl]benzonitrile
CID 47443114
1-(3-chloro-4-nitrophenoxy)-3-(cyclopropylamino)propan-2-ol
CID 62112261
1-(3-methyl-4-nitrophenoxy)-3-(propylamino)propan-2-ol
CID 43343214
2-chloro-1-nitro-4-[(4-nitrophenyl)methoxy]benzene
CID 78977048
1-(3-chloro-4-nitrophenoxy)-2-methylbutan-2-ol
CID 114496058
2-chloro-1-nitro-4-pent-4-enoxybenzene
CID 78992954

Frequently Asked Questions

What is the IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile?
The IUPAC name of 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile (CID 55036073) is 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile is CCCNC(C#N)COc1ccc([N+](=O)[O-])c(Cl)c1.
What is the InChIKey of 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile?
The InChIKey is GEBFFPPISYONAW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H14ClN3O3/c1-2-5-15-9(7-14)8-19-10-3-4-12(16(17)18)11(13)6-10/h3-4,6,9,15H,2,5,8H2,1H3.
What are the key properties of 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile?
3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile has a molecular weight of 283.72 g/mol, XLogP of 2.52, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-chloro-4-nitrophenoxy)-2-(propylamino)propanenitrile is sourced from PubChem (CID 55036073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).