4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile

C13H15N3O3 — CID 62808322

IUPAC4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(OC2CCC(N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-8-9-1-6-13(12(7-9)16(17)18)19-11-4-2-10(15)3-5-11/h1,6-7,10-11H,2-5,15H2
InChIKeyLUNVBZWINBUJGD-UHFFFAOYSA-N
MW261.28 g/mol
LogP2.12
Rot. Bonds3

About 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile

4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile (PubChem CID 62808322) has the molecular formula C13H15N3O3 and a molecular weight of 261.28 g/mol. Its IUPAC name is 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
PubChem CID62808322
Molecular FormulaC13H15N3O3
Molecular Weight261.28 g/mol
Exact Mass261.11
IUPAC Name4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile
SMILESN#Cc1ccc(OC2CCC(N)CC2)c([N+](=O)[O-])c1
InChIInChI=1S/C13H15N3O3/c14-8-9-1-6-13(12(7-9)16(17)18)19-11-4-2-10(15)3-5-11/h1,6-7,10-11H,2-5,15H2
InChIKeyLUNVBZWINBUJGD-UHFFFAOYSA-N
XLogP2.12
TPSA102.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500261.28
LogP ≤ 52.12
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-nitro-4-pyrrolidin-3-yloxybenzonitrile
CID 62327417
4-[(1R,2R)-2-hydroxycyclopentyl]oxy-3-nitrobenzonitrile
CID 102735480
4-(4-methylsulfonyl-2-nitrophenoxy)cyclohexan-1-amine
CID 62808316
4-cyclohex-2-en-1-yloxy-3-nitrobenzonitrile
CID 113233610
4-(2-cyclopropyl-2-oxoethoxy)-3-nitrobenzonitrile
CID 63904982
4-(4-nitronaphthalen-1-yl)oxycyclohexan-1-amine
CID 63691542
4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-(2,4-dinitrophenoxy)piperidine
CID 62342248
4-(4-bromo-2-cyanophenoxy)-3-nitrobenzonitrile
CID 115694814
4-[4-(1,3-dithiolan-2-yl)phenoxy]-3-nitrobenzonitrile
CID 2743410
3-nitro-4-[(3,5,6-trichloro-2-pyridinyl)oxy]benzonitrile
CID 102749640
3-(4-bromo-2-nitrophenoxy)cyclohexan-1-amine
CID 79465222

Frequently Asked Questions

What is the IUPAC name of 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile?
The IUPAC name of 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile (CID 62808322) is 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile.
What is the SMILES notation for 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile?
The canonical SMILES for 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile is N#Cc1ccc(OC2CCC(N)CC2)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile?
The InChIKey is LUNVBZWINBUJGD-UHFFFAOYSA-N. The full InChI is InChI=1S/C13H15N3O3/c14-8-9-1-6-13(12(7-9)16(17)18)19-11-4-2-10(15)3-5-11/h1,6-7,10-11H,2-5,15H2.
What are the key properties of 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile?
4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile has a molecular weight of 261.28 g/mol, XLogP of 2.12, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-aminocyclohexyl)oxy-3-nitrobenzonitrile is sourced from PubChem (CID 62808322), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).