2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile

C13H17N3O3 — CID 64726034

IUPAC2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-10(8-13(2,9-14)15-3)19-12-6-4-5-11(7-12)16(17)18/h4-7,10,15H,8H2,1-3H3
InChIKeyJAJJIISXQLZUQF-UHFFFAOYSA-N
MW263.30 g/mol
LogP2.25
Rot. Bonds6

About 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile

2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile (PubChem CID 64726034) has the molecular formula C13H17N3O3 and a molecular weight of 263.30 g/mol. Its IUPAC name is 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile.

Molecular Properties

Compound Name2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
PubChem CID64726034
Molecular FormulaC13H17N3O3
Molecular Weight263.30 g/mol
Exact Mass263.13
IUPAC Name2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile
SMILESCNC(C)(C#N)CC(C)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C13H17N3O3/c1-10(8-13(2,9-14)15-3)19-12-6-4-5-11(7-12)16(17)18/h4-7,10,15H,8H2,1-3H3
InChIKeyJAJJIISXQLZUQF-UHFFFAOYSA-N
XLogP2.25
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500263.30
LogP ≤ 52.25
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

4-(2-bromo-5-nitrophenoxy)-2-(ethylamino)-2-methylpentanenitrile
CID 103012164
(2S)-N-[(2S)-2-cyano-3-methylbutan-2-yl]-2-(3-nitrophenoxy)propanamide
CID 7865335
4-(3-nitrophenoxy)pentan-2-one
CID 64698549
4-(4-butan-2-ylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 107667823
2-methyl-3-(3-nitrophenoxy)propanenitrile
CID 66524974
4-[3-(methoxymethyl)phenoxy]-2-methyl-2-(propan-2-ylamino)pentanenitrile
CID 64728224
2-methyl-2-(methylamino)-4-(2-nitrophenyl)sulfanylpentanenitrile
CID 64710342
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
(2S)-2-(3-nitrophenoxy)-N-propylpropanamide
CID 8956680
N-[(1S)-1-cyano-1-cyclopropylethyl]-2-(3-nitrophenoxy)acetamide
CID 7865319
4-(5-fluoro-2-methylphenoxy)-2-methyl-2-(methylamino)pentanenitrile
CID 102983463
(3-nitrophenyl) N-ethylcarbamate
CID 57143264

Frequently Asked Questions

What is the IUPAC name of 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile?
The IUPAC name of 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile (CID 64726034) is 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile.
What is the SMILES notation for 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile?
The canonical SMILES for 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile is CNC(C)(C#N)CC(C)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile?
The InChIKey is JAJJIISXQLZUQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H17N3O3/c1-10(8-13(2,9-14)15-3)19-12-6-4-5-11(7-12)16(17)18/h4-7,10,15H,8H2,1-3H3.
What are the key properties of 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile?
2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile has a molecular weight of 263.30 g/mol, XLogP of 2.25, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-2-(methylamino)-4-(3-nitrophenoxy)pentanenitrile is sourced from PubChem (CID 64726034), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).