4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile

C14H17N3O2 — CID 16960023

IUPAC4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
SMILESCC1CCCCC1Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2/c1-10-4-2-3-5-12(10)16-13-7-6-11(9-15)8-14(13)17(18)19/h6-8,10,12,16H,2-5H2,1H3
InChIKeyVYWLIILGBPORAU-UHFFFAOYSA-N
MW259.31 g/mol
LogP3.46
Rot. Bonds3

About 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile

4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile (PubChem CID 16960023) has the molecular formula C14H17N3O2 and a molecular weight of 259.31 g/mol. Its IUPAC name is 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile.

Molecular Properties

Compound Name4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
PubChem CID16960023
Molecular FormulaC14H17N3O2
Molecular Weight259.31 g/mol
Exact Mass259.13
IUPAC Name4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile
SMILESCC1CCCCC1Nc1ccc(C#N)cc1[N+](=O)[O-]
InChIInChI=1S/C14H17N3O2/c1-10-4-2-3-5-12(10)16-13-7-6-11(9-15)8-14(13)17(18)19/h6-8,10,12,16H,2-5H2,1H3
InChIKeyVYWLIILGBPORAU-UHFFFAOYSA-N
XLogP3.46
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500259.31
LogP ≤ 53.46
H-Bond Donors ≤ 51
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

4-(cyclopropylamino)-3-nitrobenzonitrile
CID 5215354
4-[(2-methylcyclohexyl)amino]-3-nitrobenzaldehyde
CID 78907044
4-[(3-methylcyclohexyl)amino]-3-nitrobenzonitrile
CID 43428258
4-[(2-methylcyclopentyl)methylamino]-3-nitrobenzonitrile
CID 107419187
4-[(3,5-dimethylcyclohexyl)amino]-3-nitrobenzonitrile
CID 64723564
4-(1-azabicyclo[2.2.2]octan-3-ylamino)-3-nitrobenzonitrile
CID 43395294
6-[(2-methylcyclopentyl)amino]-5-nitropyridine-3-carbonitrile
CID 103471641
5-chloro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 43686013
5-bromo-N-(2-methylcyclohexyl)-2-nitroaniline
CID 65341912
4-[(4-hydroxycyclohexyl)amino]-3-nitrobenzonitrile
CID 16796279
4-[[(4S)-4-methoxypyrrolidin-3-yl]amino]-3-nitrobenzonitrile
CID 43598978
5-bromo-4-fluoro-N-(2-methylcyclohexyl)-2-nitroaniline
CID 116736905

Frequently Asked Questions

What is the IUPAC name of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile?
The IUPAC name of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile (CID 16960023) is 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile.
What is the SMILES notation for 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile?
The canonical SMILES for 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile is CC1CCCCC1Nc1ccc(C#N)cc1[N+](=O)[O-].
What is the InChIKey of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile?
The InChIKey is VYWLIILGBPORAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H17N3O2/c1-10-4-2-3-5-12(10)16-13-7-6-11(9-15)8-14(13)17(18)19/h6-8,10,12,16H,2-5H2,1H3.
What are the key properties of 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile?
4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile has a molecular weight of 259.31 g/mol, XLogP of 3.46, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-methylcyclohexyl)amino]-3-nitrobenzonitrile is sourced from PubChem (CID 16960023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).