3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

C15H19N3O3 — CID 79644592

IUPAC3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O3/c1-11(2)17-15(10-16)8-7-14(9-15)21-13-5-3-12(4-6-13)18(19)20/h3-6,11,14,17H,7-9H2,1-2H3
InChIKeyBSCOYUSNBJQQTJ-UHFFFAOYSA-N
MW289.34 g/mol
LogP2.79
Rot. Bonds5

About 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile

3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (PubChem CID 79644592) has the molecular formula C15H19N3O3 and a molecular weight of 289.34 g/mol. Its IUPAC name is 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
PubChem CID79644592
Molecular FormulaC15H19N3O3
Molecular Weight289.34 g/mol
Exact Mass289.14
IUPAC Name3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
SMILESCC(C)NC1(C#N)CCC(Oc2ccc([N+](=O)[O-])cc2)C1
InChIInChI=1S/C15H19N3O3/c1-11(2)17-15(10-16)8-7-14(9-15)21-13-5-3-12(4-6-13)18(19)20/h3-6,11,14,17H,7-9H2,1-2H3
InChIKeyBSCOYUSNBJQQTJ-UHFFFAOYSA-N
XLogP2.79
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.34
LogP ≤ 52.79
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-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
CID 79628804
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79649732
3-(3,4-dimethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650437
3-(3,4-difluorophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650522
3-[4-(hydroxymethyl)phenoxy]-1-(propan-2-ylamino)cyclohexane-1-carbonitrile
CID 79626579
3-methoxy-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79639311
1,5-bis(4-nitrophenoxy)cyclooctane
CID 9437151
3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 103012159
3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 103589345
1-cyclopentyloxy-4-nitrobenzene
CID 19616619
3-(2-fluoro-5-methylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650689

Frequently Asked Questions

What is the IUPAC name of 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile (CID 79644592) is 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is CC(C)NC1(C#N)CCC(Oc2ccc([N+](=O)[O-])cc2)C1.
What is the InChIKey of 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
The InChIKey is BSCOYUSNBJQQTJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-11(2)17-15(10-16)8-7-14(9-15)21-13-5-3-12(4-6-13)18(19)20/h3-6,11,14,17H,7-9H2,1-2H3.
What are the key properties of 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile?
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile has a molecular weight of 289.34 g/mol, XLogP of 2.79, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 79644592), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).