5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile

C15H19N3O2 — CID 115500862

IUPAC5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
SMILESCCN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CCCCC1
InChIInChI=1S/C15H19N3O2/c1-2-17(13-6-4-3-5-7-13)14-8-9-15(18(19)20)12(10-14)11-16/h8-10,13H,2-7H2,1H3
InChIKeyRKLGXORKLSKUMA-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.63
Rot. Bonds4

About 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile

5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile (PubChem CID 115500862) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
PubChem CID115500862
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile
SMILESCCN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CCCCC1
InChIInChI=1S/C15H19N3O2/c1-2-17(13-6-4-3-5-7-13)14-8-9-15(18(19)20)12(10-14)11-16/h8-10,13H,2-7H2,1H3
InChIKeyRKLGXORKLSKUMA-UHFFFAOYSA-N
XLogP3.63
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.63
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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

N-cyclohexyl-N-ethyl-2,4-dinitroaniline
CID 9282678
5-[azetidin-3-yl(methyl)amino]-2-nitrobenzonitrile
CID 113324219
3-[cyclohexyl(ethyl)amino]-4-nitrobenzoic acid
CID 82769713
5-[methyl(propan-2-yl)amino]-2-nitrobenzonitrile
CID 115500859
1-N-(4-aminocyclohexyl)-1-N-ethyl-4-nitrobenzene-1,3-diamine
CID 106749914
4-N-ethyl-4-N-(3-methyl-4-nitrophenyl)cyclohexane-1,4-diamine
CID 79112418
5-(N-ethyl-4-fluoroanilino)-2-nitrobenzonitrile
CID 115501156
methyl 2-(3-cyano-N-ethyl-4-nitroanilino)acetate
CID 115500664
5-[methyl(pyrrolidin-2-ylmethyl)amino]-2-nitrobenzonitrile
CID 106618500
4-[cyclohexyl(ethyl)amino]pyridine-2-carbonitrile
CID 55157250
2-N-cyclohexyl-2-N-ethyl-3-nitropyridine-2,6-diamine
CID 80767596
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893

Frequently Asked Questions

What is the IUPAC name of 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile (CID 115500862) is 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile is CCN(c1ccc([N+](=O)[O-])c(C#N)c1)C1CCCCC1.
What is the InChIKey of 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile?
The InChIKey is RKLGXORKLSKUMA-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-2-17(13-6-4-3-5-7-13)14-8-9-15(18(19)20)12(10-14)11-16/h8-10,13H,2-7H2,1H3.
What are the key properties of 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile?
5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.63, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[cyclohexyl(ethyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 115500862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).