2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile

C15H19N3O2 — CID 40677282

IUPAC2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile
SMILESCC1CCC(N(C)c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-11-3-5-13(6-4-11)17(2)15-8-7-14(18(19)20)9-12(15)10-16/h7-9,11,13H,3-6H2,1-2H3
InChIKeyZAGDGAVJENQNLK-UHFFFAOYSA-N
MW273.34 g/mol
LogP3.48
Rot. Bonds3

About 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile

2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile (PubChem CID 40677282) has the molecular formula C15H19N3O2 and a molecular weight of 273.34 g/mol. Its IUPAC name is 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile.

Molecular Properties

Compound Name2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile
PubChem CID40677282
Molecular FormulaC15H19N3O2
Molecular Weight273.34 g/mol
Exact Mass273.15
IUPAC Name2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile
SMILESCC1CCC(N(C)c2ccc([N+](=O)[O-])cc2C#N)CC1
InChIInChI=1S/C15H19N3O2/c1-11-3-5-13(6-4-11)17(2)15-8-7-14(18(19)20)9-12(15)10-16/h7-9,11,13H,3-6H2,1-2H3
InChIKeyZAGDGAVJENQNLK-UHFFFAOYSA-N
XLogP3.48
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500273.34
LogP ≤ 53.48
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

2-[azetidin-3-yl(methyl)amino]-5-nitrobenzonitrile
CID 66183972
[2-[cyclopropyl(methyl)amino]-5-nitrophenyl]methanol
CID 43265160
2-[cyclopropyl(cyclopropylmethyl)amino]-5-nitrobenzonitrile
CID 78958759
2-[cyclopropyl(methyl)amino]-5-fluorobenzonitrile
CID 63668009
2-[methyl(3-methylbutyl)amino]-5-nitrobenzonitrile
CID 113224878
2-[cyclopentyl(methyl)amino]-5-nitrobenzoic acid
CID 43213288
5-nitro-2-[piperidin-3-yl(propyl)amino]benzonitrile
CID 63637009
5-bromo-2-[cyclopentyl(methyl)amino]benzonitrile
CID 114890449
2-[methyl(2,2,2-trifluoroethyl)amino]-5-nitrobenzonitrile
CID 115500978
2-[2-methoxypropyl(methyl)amino]-5-nitrobenzonitrile
CID 112754485
ethane;1-N-methyl-1-N-(1-methylpiperidin-4-yl)-4-nitrobenzene-1,2-diamine
CID 142061544
5-chloro-2-[cyclohexyl(methyl)amino]benzonitrile
CID 55078332

Frequently Asked Questions

What is the IUPAC name of 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile?
The IUPAC name of 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile (CID 40677282) is 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile.
What is the SMILES notation for 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile?
The canonical SMILES for 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile is CC1CCC(N(C)c2ccc([N+](=O)[O-])cc2C#N)CC1.
What is the InChIKey of 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile?
The InChIKey is ZAGDGAVJENQNLK-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H19N3O2/c1-11-3-5-13(6-4-11)17(2)15-8-7-14(18(19)20)9-12(15)10-16/h7-9,11,13H,3-6H2,1-2H3.
What are the key properties of 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile?
2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile has a molecular weight of 273.34 g/mol, XLogP of 3.48, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[methyl-(4-methylcyclohexyl)amino]-5-nitrobenzonitrile is sourced from PubChem (CID 40677282), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).