2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile

C10H9Br2N3O3 — CID 62099516

IUPAC2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H9Br2N3O3/c1-10(14,4-13)5-18-9-7(11)2-6(15(16)17)3-8(9)12/h2-3H,5,14H2,1H3
InChIKeyCKGGRVXVUHAMFT-UHFFFAOYSA-N
MW379.01 g/mol
LogP2.74
Rot. Bonds4

About 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile

2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile (PubChem CID 62099516) has the molecular formula C10H9Br2N3O3 and a molecular weight of 379.01 g/mol. Its IUPAC name is 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile.

Molecular Properties

Compound Name2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
PubChem CID62099516
Molecular FormulaC10H9Br2N3O3
Molecular Weight379.01 g/mol
Exact Mass376.90
IUPAC Name2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile
SMILESCC(N)(C#N)COc1c(Br)cc([N+](=O)[O-])cc1Br
InChIInChI=1S/C10H9Br2N3O3/c1-10(14,4-13)5-18-9-7(11)2-6(15(16)17)3-8(9)12/h2-3H,5,14H2,1H3
InChIKeyCKGGRVXVUHAMFT-UHFFFAOYSA-N
XLogP2.74
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500379.01
LogP ≤ 52.74
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-(2,6-dibromo-4-nitrophenoxy)-2-methyl-2-(propan-2-ylamino)propanenitrile
CID 62099858
2-(2,6-dibromo-4-nitrophenoxy)acetonitrile
CID 53211610
2-amino-4-(2,6-dichloro-4-nitrophenoxy)-2-methylbutanenitrile
CID 62098810
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
3-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylpropanamide
CID 62100197
2-amino-4-(2,6-dibromo-4-nitrophenoxy)-2-methylbutanoic acid
CID 62097654
N-tert-butyl-2-[(2,6-dibromo-4-nitrophenoxy)methyl]prop-2-en-1-amine
CID 103067153
2-(2,6-dibromo-4-nitrophenoxy)acetaldehyde
CID 62032902
2-amino-3-(2-fluoro-5-methyl-4-nitrophenoxy)-2-methylpropanenitrile
CID 114417788
2-amino-2-methyl-4-(2-methyl-4-nitrophenoxy)butanenitrile
CID 113369585
1,3-dibromo-2-(2,2-diethoxyethoxy)-5-nitrobenzene
CID 63629439
1-(3-bromo-5-nitrophenoxy)-2-methylpropan-2-amine
CID 142787277

Frequently Asked Questions

What is the IUPAC name of 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile?
The IUPAC name of 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile (CID 62099516) is 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile.
What is the SMILES notation for 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile?
The canonical SMILES for 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile is CC(N)(C#N)COc1c(Br)cc([N+](=O)[O-])cc1Br.
What is the InChIKey of 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile?
The InChIKey is CKGGRVXVUHAMFT-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H9Br2N3O3/c1-10(14,4-13)5-18-9-7(11)2-6(15(16)17)3-8(9)12/h2-3H,5,14H2,1H3.
What are the key properties of 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile?
2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile has a molecular weight of 379.01 g/mol, XLogP of 2.74, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-amino-3-(2,6-dibromo-4-nitrophenoxy)-2-methylpropanenitrile is sourced from PubChem (CID 62099516), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).