5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile

C11H13N3O3 — CID 115348787

IUPAC5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
SMILESCOCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H13N3O3/c1-8(7-17-2)13-10-3-4-11(14(15)16)9(5-10)6-12/h3-5,8,13H,7H2,1-2H3
InChIKeyATTWPHJXUOAFOC-UHFFFAOYSA-N
MW235.24 g/mol
LogP1.91
Rot. Bonds5

About 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile

5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile (PubChem CID 115348787) has the molecular formula C11H13N3O3 and a molecular weight of 235.24 g/mol. Its IUPAC name is 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
PubChem CID115348787
Molecular FormulaC11H13N3O3
Molecular Weight235.24 g/mol
Exact Mass235.10
IUPAC Name5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
SMILESCOCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C11H13N3O3/c1-8(7-17-2)13-10-3-4-11(14(15)16)9(5-10)6-12/h3-5,8,13H,7H2,1-2H3
InChIKeyATTWPHJXUOAFOC-UHFFFAOYSA-N
XLogP1.91
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500235.24
LogP ≤ 51.91
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-[(4-methoxy-4-methylpentan-2-yl)amino]-2-nitrobenzonitrile
CID 75523686
3-chloro-N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 82864734
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
N-(1-methoxypropan-2-yl)-4-nitro-3-propoxyaniline
CID 63671759
3-(1-methoxypropan-2-ylamino)-4-nitrobenzonitrile
CID 104713416
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
4-bromo-N-(1-methoxypropan-2-yl)-3-nitroaniline
CID 79768316
N-(1-methoxypropan-2-yl)-4-nitroaniline
CID 23104376
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
2-nitro-5-(1-thiophen-3-ylpropan-2-ylamino)benzonitrile
CID 115500233
2-chloro-4-[[(2R)-1-methoxypropan-2-yl]amino]benzonitrile
CID 94473129
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200

Frequently Asked Questions

What is the IUPAC name of 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile?
The IUPAC name of 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile (CID 115348787) is 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile is COCC(C)Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile?
The InChIKey is ATTWPHJXUOAFOC-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H13N3O3/c1-8(7-17-2)13-10-3-4-11(14(15)16)9(5-10)6-12/h3-5,8,13H,7H2,1-2H3.
What are the key properties of 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile?
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile has a molecular weight of 235.24 g/mol, XLogP of 1.91, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 115348787), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).