4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile

C14H18BrN3O3 — CID 103012164

IUPAC4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CC(C)Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H18BrN3O3/c1-4-17-14(3,9-16)8-10(2)21-13-7-11(18(19)20)5-6-12(13)15/h5-7,10,17H,4,8H2,1-3H3
InChIKeyYWEADEGQNABGEP-UHFFFAOYSA-N
MW356.22 g/mol
LogP3.41
Rot. Bonds7

About 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile

4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile (PubChem CID 103012164) has the molecular formula C14H18BrN3O3 and a molecular weight of 356.22 g/mol. Its IUPAC name is 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile.

Molecular Properties

Compound Name4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
PubChem CID103012164
Molecular FormulaC14H18BrN3O3
Molecular Weight356.22 g/mol
Exact Mass355.05
IUPAC Name4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
SMILESCCNC(C)(C#N)CC(C)Oc1cc([N+](=O)[O-])ccc1Br
InChIInChI=1S/C14H18BrN3O3/c1-4-17-14(3,9-16)8-10(2)21-13-7-11(18(19)20)5-6-12(13)15/h5-7,10,17H,4,8H2,1-3H3
InChIKeyYWEADEGQNABGEP-UHFFFAOYSA-N
XLogP3.41
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500356.22
LogP ≤ 53.41
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-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
CID 64726034
3-(2-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(ethylamino)propanenitrile
CID 103012184
2-(ethylamino)-4-(4-methoxyphenoxy)-2-methylpentanenitrile
CID 64727805
4-(2,6-dibromo-4-nitrophenoxy)-2-(ethylamino)-2-methylbutanenitrile
CID 62100027
2-(2-bromo-5-nitrophenoxy)-N-tert-butylpropanamide
CID 103013432
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylbutanoic acid
CID 103012700
(2R)-2-(2-bromo-5-nitrophenoxy)propanoic acid
CID 103338288
3-(2-bromo-5-nitrophenoxy)butan-2-one
CID 103011057
2-bromo-N-(2-ethoxypropyl)-4-nitroaniline
CID 115658151
4-(4-methoxy-3-nitrophenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 103202171
1-(2-bromo-5-nitrophenoxy)butan-2-ol
CID 102977771
3-(2-methoxy-4-nitrophenoxy)butanenitrile
CID 114997056

Frequently Asked Questions

What is the IUPAC name of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
The IUPAC name of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile (CID 103012164) is 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile.
What is the SMILES notation for 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
The canonical SMILES for 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile is CCNC(C)(C#N)CC(C)Oc1cc([N+](=O)[O-])ccc1Br.
What is the InChIKey of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
The InChIKey is YWEADEGQNABGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H18BrN3O3/c1-4-17-14(3,9-16)8-10(2)21-13-7-11(18(19)20)5-6-12(13)15/h5-7,10,17H,4,8H2,1-3H3.
What are the key properties of 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile?
4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile has a molecular weight of 356.22 g/mol, XLogP of 3.41, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile is sourced from PubChem (CID 103012164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).