2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile

C11H11Cl2N3O3 — CID 62098810

IUPAC2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
SMILESCC(N)(C#N)CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11Cl2N3O3/c1-11(15,6-14)2-3-19-10-8(12)4-7(16(17)18)5-9(10)13/h4-5H,2-3,15H2,1H3
InChIKeyVVOHUENGCBTLGP-UHFFFAOYSA-N
MW304.13 g/mol
LogP2.91
Rot. Bonds5

About 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile

2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile (PubChem CID 62098810) has the molecular formula C11H11Cl2N3O3 and a molecular weight of 304.13 g/mol. Its IUPAC name is 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile.

Molecular Properties

Compound Name2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
PubChem CID62098810
Molecular FormulaC11H11Cl2N3O3
Molecular Weight304.13 g/mol
Exact Mass303.02
IUPAC Name2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
SMILESCC(N)(C#N)CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl
InChIInChI=1S/C11H11Cl2N3O3/c1-11(15,6-14)2-3-19-10-8(12)4-7(16(17)18)5-9(10)13/h4-5H,2-3,15H2,1H3
InChIKeyVVOHUENGCBTLGP-UHFFFAOYSA-N
XLogP2.91
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500304.13
LogP ≤ 52.91
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

2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
acetic acid;2-(2,6-dichloro-4-nitrophenoxy)acetonitrile
CID 162332755
3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 62098636
2-amino-2-methyl-4-(4-methyl-3-nitrophenoxy)butanenitrile
CID 114252585
3-(2,6-dichloro-4-nitrophenoxy)-N'-hydroxypropanimidamide
CID 76935361
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
4-(2,6-dichloro-4-nitrophenoxy)butanehydrazide
CID 63569444
3-chloro-2-(2-methoxyethoxy)-5-nitrobenzoic acid
CID 107186692
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
2-amino-6-(2,4-dimethyl-6-nitrophenoxy)-2-methylhexanenitrile
CID 62097689
1-(2,6-dichloro-4-nitrophenoxy)propan-2-ol
CID 65278078

Frequently Asked Questions

What is the IUPAC name of 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile?
The IUPAC name of 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile (CID 62098810) is 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile.
What is the SMILES notation for 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile?
The canonical SMILES for 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile is CC(N)(C#N)CCOc1c(Cl)cc([N+](=O)[O-])cc1Cl.
What is the InChIKey of 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile?
The InChIKey is VVOHUENGCBTLGP-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H11Cl2N3O3/c1-11(15,6-14)2-3-19-10-8(12)4-7(16(17)18)5-9(10)13/h4-5H,2-3,15H2,1H3.
What are the key properties of 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile?
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile has a molecular weight of 304.13 g/mol, XLogP of 2.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile is sourced from PubChem (CID 62098810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).