5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile

C15H19N3O3 — CID 75523744

IUPAC5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
SMILESCCC1(O)CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H19N3O3/c1-2-15(19)7-5-12(6-8-15)17-13-3-4-14(18(20)21)11(9-13)10-16/h3-4,9,12,17,19H,2,5-8H2,1H3
InChIKeyPBBCYQKJAUOOPY-UHFFFAOYSA-N
MW289.33 g/mol
LogP2.96
Rot. Bonds4

About 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile

5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile (PubChem CID 75523744) has the molecular formula C15H19N3O3 and a molecular weight of 289.33 g/mol. Its IUPAC name is 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
PubChem CID75523744
Molecular FormulaC15H19N3O3
Molecular Weight289.33 g/mol
Exact Mass289.14
IUPAC Name5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile
SMILESCCC1(O)CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1
InChIInChI=1S/C15H19N3O3/c1-2-15(19)7-5-12(6-8-15)17-13-3-4-14(18(20)21)11(9-13)10-16/h3-4,9,12,17,19H,2,5-8H2,1H3
InChIKeyPBBCYQKJAUOOPY-UHFFFAOYSA-N
XLogP2.96
TPSA99.19 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500289.33
LogP ≤ 52.96
H-Bond Donors ≤ 52
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

5-[(4-methylcyclohexyl)amino]-2-nitrobenzonitrile
CID 104843749
2-nitro-5-[(1-propylpiperidin-4-yl)amino]benzonitrile
CID 115500253
5-[(3,3-dimethylcyclohexyl)amino]-2-nitrobenzonitrile
CID 115500441
4-(3-cyano-4-nitroanilino)cyclohexane-1-carboxamide
CID 115500197
5-[(1-cyclopropylcyclopropyl)methylamino]-2-nitrobenzonitrile
CID 104844189
2-nitro-5-[[(5S,9S)-6-oxa-2-thiaspiro[4.5]decan-9-yl]amino]benzonitrile
CID 124603955
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
3-bromo-N-(4,4-dimethylcyclohexyl)-4-nitroaniline
CID 82862275
5-[[1-(hydroxymethyl)cyclobutyl]amino]-2-nitrobenzonitrile
CID 104844166
5-[(2-methylcyclopentyl)methylamino]-2-nitrobenzonitrile
CID 107418668
5-[(2-amino-1-cyclopentylethyl)amino]-2-nitrobenzonitrile
CID 106738094
2-nitro-5-(tetradecylamino)benzonitrile
CID 67930526

Frequently Asked Questions

What is the IUPAC name of 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile (CID 75523744) is 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile is CCC1(O)CCC(Nc2ccc([N+](=O)[O-])c(C#N)c2)CC1.
What is the InChIKey of 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile?
The InChIKey is PBBCYQKJAUOOPY-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O3/c1-2-15(19)7-5-12(6-8-15)17-13-3-4-14(18(20)21)11(9-13)10-16/h3-4,9,12,17,19H,2,5-8H2,1H3.
What are the key properties of 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile?
5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile has a molecular weight of 289.33 g/mol, XLogP of 2.96, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(4-ethyl-4-hydroxycyclohexyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 75523744), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).