3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile

C14H16ClN3O3 — CID 107718312

IUPAC3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Oc2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16ClN3O3/c1-17-14(9-16)7-3-4-10(8-14)21-13-11(15)5-2-6-12(13)18(19)20/h2,5-6,10,17H,3-4,7-8H2,1H3
InChIKeyRTTJKRIIKCRZJD-UHFFFAOYSA-N
MW309.75 g/mol
LogP3.05
Rot. Bonds4

About 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile

3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile (PubChem CID 107718312) has the molecular formula C14H16ClN3O3 and a molecular weight of 309.75 g/mol. Its IUPAC name is 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile.

Molecular Properties

Compound Name3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile
PubChem CID107718312
Molecular FormulaC14H16ClN3O3
Molecular Weight309.75 g/mol
Exact Mass309.09
IUPAC Name3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile
SMILESCNC1(C#N)CCCC(Oc2c(Cl)cccc2[N+](=O)[O-])C1
InChIInChI=1S/C14H16ClN3O3/c1-17-14(9-16)7-3-4-10(8-14)21-13-11(15)5-2-6-12(13)18(19)20/h2,5-6,10,17H,3-4,7-8H2,1H3
InChIKeyRTTJKRIIKCRZJD-UHFFFAOYSA-N
XLogP3.05
TPSA88.19 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500309.75
LogP ≤ 53.05
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-(2-bromo-5-nitrophenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 103012159
1-chloro-2-(3-chlorocyclobutyl)oxy-3-nitrobenzene
CID 107719168
3-(2,3-dihydro-1H-inden-5-yloxy)-1-(methylamino)cyclohexane-1-carbonitrile
CID 79625837
1-(ethylamino)-3-(4-nitrophenoxy)cyclohexane-1-carbonitrile
CID 79628804
3-chloro-1-(2-chloro-6-nitrophenoxy)spiro[3.5]nonane
CID 107719170
1-(2-chloroanilino)-3-methoxycyclohexane-1-carbonitrile
CID 106872841
3-(2-chloro-6-nitrophenoxy)-N-propylcyclobutan-1-amine
CID 107719208
3-(4-nitrophenoxy)-1-(propan-2-ylamino)cyclopentane-1-carbonitrile
CID 79644592
3-(2-chloro-6-nitrophenoxy)spiro[3.4]octan-1-ol
CID 107719154
2-chloro-N-(2,2-dimethylcyclohexyl)-6-nitroaniline
CID 79870217
1-(cyclopropylamino)-3-(2,3-dimethylphenoxy)cyclohexane-1-carbonitrile
CID 79626720
3-(4-ethylphenoxy)-1-(methylamino)cyclopentane-1-carbonitrile
CID 79650115

Frequently Asked Questions

What is the IUPAC name of 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile?
The IUPAC name of 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile (CID 107718312) is 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile.
What is the SMILES notation for 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile?
The canonical SMILES for 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile is CNC1(C#N)CCCC(Oc2c(Cl)cccc2[N+](=O)[O-])C1.
What is the InChIKey of 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile?
The InChIKey is RTTJKRIIKCRZJD-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H16ClN3O3/c1-17-14(9-16)7-3-4-10(8-14)21-13-11(15)5-2-6-12(13)18(19)20/h2,5-6,10,17H,3-4,7-8H2,1H3.
What are the key properties of 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile?
3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile has a molecular weight of 309.75 g/mol, XLogP of 3.05, 4 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-chloro-6-nitrophenoxy)-1-(methylamino)cyclohexane-1-carbonitrile is sourced from PubChem (CID 107718312), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).