3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile

C13H15Cl2N3O3 — CID 62098636

IUPAC3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
SMILESCCCNC(C)(C#N)COc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15Cl2N3O3/c1-3-4-17-13(2,7-16)8-21-12-10(14)5-9(18(19)20)6-11(12)15/h5-6,17H,3-4,8H2,1-2H3
InChIKeyQEQVCVWCJUDDIB-UHFFFAOYSA-N
MW332.19 g/mol
LogP3.56
Rot. Bonds7

About 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile

3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile (PubChem CID 62098636) has the molecular formula C13H15Cl2N3O3 and a molecular weight of 332.19 g/mol. Its IUPAC name is 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
PubChem CID62098636
Molecular FormulaC13H15Cl2N3O3
Molecular Weight332.19 g/mol
Exact Mass331.05
IUPAC Name3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
SMILESCCCNC(C)(C#N)COc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C13H15Cl2N3O3/c1-3-4-17-13(2,7-16)8-21-12-10(14)5-9(18(19)20)6-11(12)15/h5-6,17H,3-4,8H2,1-2H3
InChIKeyQEQVCVWCJUDDIB-UHFFFAOYSA-N
XLogP3.56
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.19
LogP ≤ 53.56
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'}

Analyze 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Related Compounds

2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
4-(2-chloro-6-nitrophenoxy)-2-methyl-2-(propylamino)butanenitrile
CID 107718329
3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62099858
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755
1-(tert-butylamino)-3-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 115476077
1-chloro-3-methyl-5-nitro-2-(2,2,2-trifluoroethoxy)benzene
CID 174254443
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078
1-chloro-2-methoxy-5-nitro-3-propoxybenzene
CID 125116278
1-chloro-3-ethoxy-2-methoxy-5-nitrobenzene
CID 125116075
1,3-dichloro-2-(3,3-diethoxypropoxy)-5-nitrobenzene
CID 63629148

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile?
The IUPAC name of 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile (CID 62098636) is 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile.
What is the SMILES notation for 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile?
The canonical SMILES for 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile is CCCNC(C)(C#N)COc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile?
The InChIKey is QEQVCVWCJUDDIB-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Cl2N3O3/c1-3-4-17-13(2,7-16)8-21-12-10(14)5-9(18(19)20)6-11(12)15/h5-6,17H,3-4,8H2,1-2H3.
What are the key properties of 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile?
3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile has a molecular weight of 332.19 g/mol, XLogP of 3.56, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile is sourced from PubChem (CID 62098636), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).