3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile

C13H14BrN3O3 — CID 103012159

IUPAC3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Oc2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C13H14BrN3O3/c1-16-13(8-15)5-4-10(7-13)20-12-6-9(17(18)19)2-3-11(12)14/h2-3,6,10,16H,4-5,7H2,1H3
InChIKeyMEINFQLFCNQZAQ-UHFFFAOYSA-N
MW340.18 g/mol
LogP2.77
Rot. Bonds4

About 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile

3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile (PubChem CID 103012159) has the molecular formula C13H14BrN3O3 and a molecular weight of 340.18 g/mol. Its IUPAC name is 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile.

Molecular Properties

Compound Name3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
PubChem CID103012159
Molecular FormulaC13H14BrN3O3
Molecular Weight340.18 g/mol
Exact Mass339.02
IUPAC Name3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
SMILESCNC1(C#N)CCC(Oc2cc([N+](=O)[O-])ccc2Br)C1
InChIInChI=1S/C13H14BrN3O3/c1-16-13(8-15)5-4-10(7-13)20-12-6-9(17(18)19)2-3-11(12)14/h2-3,6,10,16H,4-5,7H2,1H3
InChIKeyMEINFQLFCNQZAQ-UHFFFAOYSA-N
XLogP2.77
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500340.18
LogP ≤ 52.77
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-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
3-(2-bromo-5-nitrophenoxy)-N,2,2-trimethylcyclobutan-1-amine
CID 103013187
3-(3-bromo-5-nitrophenoxy)-1-(ethylamino)cyclopentane-1-carbonitrile
CID 103589345
3-(2-bromo-5-nitrophenoxy)oxane
CID 107138050
3-(2-bromo-5-nitrophenoxy)-N-ethylcyclobutan-1-amine
CID 103013152
3-(2-chloro-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79644677
1-bromo-2-(3-chloro-2,2-dimethylcyclobutyl)oxy-4-nitrobenzene
CID 103013125
3-(2-fluoro-4-nitrophenoxy)-1-(methylamino)cyclopentane-1-carboxamide
CID 79646685
1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
CID 79628804
3-[3-(methoxymethyl)phenoxy]-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650688
3-(2-bromo-5-nitrophenoxy)-2,2-diethylcyclobutan-1-one
CID 103013102
methyl 1-(methylamino)-3-(3-nitrophenoxy)cyclopentane-1-carboxylate
CID 79646437

Frequently Asked Questions

What is the IUPAC name of 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile?
The IUPAC name of 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile (CID 103012159) is 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile.
What is the SMILES notation for 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile?
The canonical SMILES for 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile is CNC1(C#N)CCC(Oc2cc([N+](=O)[O-])ccc2Br)C1.
What is the InChIKey of 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile?
The InChIKey is MEINFQLFCNQZAQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H14BrN3O3/c1-16-13(8-15)5-4-10(7-13)20-12-6-9(17(18)19)2-3-11(12)14/h2-3,6,10,16H,4-5,7H2,1H3.
What are the key properties of 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile?
3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile has a molecular weight of 340.18 g/mol, XLogP of 2.77, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile is sourced from PubChem (CID 103012159), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).