3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile

C14H16BrN3O3 — CID 103589345

IUPAC3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
SMILESCCNC1(C#N)CCC(Oc2cc(Br)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16BrN3O3/c1-2-17-14(9-16)4-3-12(8-14)21-13-6-10(15)5-11(7-13)18(19)20/h5-7,12,17H,2-4,8H2,1H3
InChIKeyVDBGXPJNIHXBSZ-UHFFFAOYSA-N
MW354.20 g/mol
LogP3.16
Rot. Bonds5

About 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile

3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile (PubChem CID 103589345) has the molecular formula C14H16BrN3O3 and a molecular weight of 354.20 g/mol. Its IUPAC name is 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
PubChem CID103589345
Molecular FormulaC14H16BrN3O3
Molecular Weight354.20 g/mol
Exact Mass353.04
IUPAC Name3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
SMILESCCNC1(C#N)CCC(Oc2cc(Br)cc([N+](=O)[O-])c2)C1
InChIInChI=1S/C14H16BrN3O3/c1-2-17-14(9-16)4-3-12(8-14)21-13-6-10(15)5-11(7-13)18(19)20/h5-7,12,17H,2-4,8H2,1H3
InChIKeyVDBGXPJNIHXBSZ-UHFFFAOYSA-N
XLogP3.16
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500354.20
LogP ≤ 53.16
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

1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
CID 79628804
3-(3,5-dimethylphenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 79649725
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 103012159
3-(3-bromo-5-nitrophenoxy)-2-ethyl-2-methylcyclobutan-1-ol
CID 103589559
1-(ethylamino)-3-naphthalen-1-yloxycyclopentane-1-carbonitrile
CID 79644351
1-(ethylamino)-3-[2-(trifluoromethyl)phenoxy]cyclopentane-1-carbonitrile
CID 79638685
3-(3-bromo-5-nitrophenoxy)-2-cyclopropyl-2-(methylamino)propanenitrile
CID 103589353
3-(3-bromo-5-nitrophenoxy)-2-methoxycyclobutan-1-ol
CID 103589555
3-(4-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115
3-(4-ethylphenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79650276
4-(3-bromo-5-nitrophenoxy)-2-(methylamino)butanenitrile
CID 103589328

Frequently Asked Questions

What is the IUPAC name of 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile (CID 103589345) is 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile is CCNC1(C#N)CCC(Oc2cc(Br)cc([N+](=O)[O-])c2)C1.
What is the InChIKey of 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile?
The InChIKey is VDBGXPJNIHXBSZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16BrN3O3/c1-2-17-14(9-16)4-3-12(8-14)21-13-6-10(15)5-11(7-13)18(19)20/h5-7,12,17H,2-4,8H2,1H3.
What are the key properties of 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile?
3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile has a molecular weight of 354.20 g/mol, XLogP of 3.16, 5 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 103589345), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).