5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile

C14H19N3O3 — CID 75523686

IUPAC5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
SMILESCOC(C)(C)CC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H19N3O3/c1-10(8-14(2,3)20-4)16-12-5-6-13(17(18)19)11(7-12)9-15/h5-7,10,16H,8H2,1-4H3
InChIKeyONZUKJHQNWSYHK-UHFFFAOYSA-N
MW277.32 g/mol
LogP3.08
Rot. Bonds6

About 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile

5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile (PubChem CID 75523686) has the molecular formula C14H19N3O3 and a molecular weight of 277.32 g/mol. Its IUPAC name is 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
PubChem CID75523686
Molecular FormulaC14H19N3O3
Molecular Weight277.32 g/mol
Exact Mass277.14
IUPAC Name5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
SMILESCOC(C)(C)CC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H19N3O3/c1-10(8-14(2,3)20-4)16-12-5-6-13(17(18)19)11(7-12)9-15/h5-7,10,16H,8H2,1-4H3
InChIKeyONZUKJHQNWSYHK-UHFFFAOYSA-N
XLogP3.08
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500277.32
LogP ≤ 53.08
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

5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
4-bromo-N-(4-methoxy-4-methylpentan-2-yl)-3-nitroaniline
CID 79767299
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(1-amino-2,3-dimethylbutan-2-yl)amino]-2-nitrobenzonitrile
CID 115500583
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
2-(3-cyano-4-nitroanilino)-N-propylpropanamide
CID 115500237
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565

Frequently Asked Questions

What is the IUPAC name of 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile (CID 75523686) is 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile is COC(C)(C)CC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile?
The InChIKey is ONZUKJHQNWSYHK-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H19N3O3/c1-10(8-14(2,3)20-4)16-12-5-6-13(17(18)19)11(7-12)9-15/h5-7,10,16H,8H2,1-4H3.
What are the key properties of 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile?
5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile has a molecular weight of 277.32 g/mol, XLogP of 3.08, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 75523686), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).