3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile

C13H15Br2N3O3 — CID 62099858

IUPAC3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15Br2N3O3/c1-8(2)17-13(3,6-16)7-21-12-10(14)4-9(18(19)20)5-11(12)15/h4-5,8,17H,7H2,1-3H3
InChIKeyFDMVHFWPNFZQGF-UHFFFAOYSA-N
MW421.09 g/mol
LogP3.78
Rot. Bonds6

About 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile

3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile (PubChem CID 62099858) has the molecular formula C13H15Br2N3O3 and a molecular weight of 421.09 g/mol. Its IUPAC name is 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile.

Molecular Properties

Compound Name3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
PubChem CID62099858
Molecular FormulaC13H15Br2N3O3
Molecular Weight421.09 g/mol
Exact Mass418.95
IUPAC Name3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
SMILESCC(C)NC(C)(C#N)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C13H15Br2N3O3/c1-8(2)17-13(3,6-16)7-21-12-10(14)4-9(18(19)20)5-11(12)15/h4-5,8,17H,7H2,1-3H3
InChIKeyFDMVHFWPNFZQGF-UHFFFAOYSA-N
XLogP3.78
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500421.09
LogP ≤ 53.78
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-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
CID 62099516
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
4-(3-bromo-5-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)butanenitrile
CID 103589349
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
3-(2,6-dichloro-4-nitrophenoxy)-2-methyl-2-(propylamino)propanenitrile
CID 62098636
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067153
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 103012164
3-(2,6-dibromo-4-nitrophenoxy)-N-ethylpropan-1-amine
CID 62098666
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654

Frequently Asked Questions

What is the IUPAC name of 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The IUPAC name of 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile (CID 62099858) is 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile.
What is the SMILES notation for 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The canonical SMILES for 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile is CC(C)NC(C)(C#N)COc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile?
The InChIKey is FDMVHFWPNFZQGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15Br2N3O3/c1-8(2)17-13(3,6-16)7-21-12-10(14)4-9(18(19)20)5-11(12)15/h4-5,8,17H,7H2,1-3H3.
What are the key properties of 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile?
3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile has a molecular weight of 421.09 g/mol, XLogP of 3.78, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile is sourced from PubChem (CID 62099858), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).