2-nitro-5-(tetradecylamino)benzonitrile

C21H33N3O2 — CID 67930526

IUPAC2-nitro-5-(tetradecylamino)benzonitrile
SMILESCCCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C21H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-20-14-15-21(24(25)26)19(17-20)18-22/h14-15,17,23H,2-13,16H2,1H3
InChIKeyIMTBRWOUYBRLNI-UHFFFAOYSA-N
MW359.51 g/mol
LogP6.58
Rot. Bonds15

About 2-nitro-5-(tetradecylamino)benzonitrile

2-nitro-5-(tetradecylamino)benzonitrile (PubChem CID 67930526) has the molecular formula C21H33N3O2 and a molecular weight of 359.51 g/mol. Its IUPAC name is 2-nitro-5-(tetradecylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(tetradecylamino)benzonitrile
PubChem CID67930526
Molecular FormulaC21H33N3O2
Molecular Weight359.51 g/mol
Exact Mass359.26
IUPAC Name2-nitro-5-(tetradecylamino)benzonitrile
SMILESCCCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C21H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-20-14-15-21(24(25)26)19(17-20)18-22/h14-15,17,23H,2-13,16H2,1H3
InChIKeyIMTBRWOUYBRLNI-UHFFFAOYSA-N
XLogP6.58
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds15
Heavy Atoms26
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500359.51
LogP ≤ 56.58
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

2-nitro-5-[2-[4-(tetradecylamino)phenyl]ethenyl]benzonitrile
CID 67930433
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
2-nitro-5-(pent-4-ynylamino)benzonitrile
CID 104843972
3-methyl-4-nitro-N-octylaniline
CID 55191806
3-chloro-N-hexyl-4-nitroaniline
CID 80505222
5-[4-(2-methoxyethoxy)butylamino]-2-nitrobenzonitrile
CID 115751952
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
2-nitro-5-[[(E)-pent-3-enyl]amino]benzonitrile
CID 113459934
N-[2-(3-cyano-4-nitroanilino)ethyl]acetamide
CID 113324174
4-nitro-N-pentyl-3-propoxyaniline
CID 63669901
2-(3-cyano-4-nitroanilino)-N-ethylethanesulfonamide
CID 106337964
4-[(3,4-dinitrophenyl)diazenyl]-N-docosylaniline
CID 88517615

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(tetradecylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(tetradecylamino)benzonitrile (CID 67930526) is 2-nitro-5-(tetradecylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(tetradecylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(tetradecylamino)benzonitrile is CCCCCCCCCCCCCCNc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 2-nitro-5-(tetradecylamino)benzonitrile?
The InChIKey is IMTBRWOUYBRLNI-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H33N3O2/c1-2-3-4-5-6-7-8-9-10-11-12-13-16-23-20-14-15-21(24(25)26)19(17-20)18-22/h14-15,17,23H,2-13,16H2,1H3.
What are the key properties of 2-nitro-5-(tetradecylamino)benzonitrile?
2-nitro-5-(tetradecylamino)benzonitrile has a molecular weight of 359.51 g/mol, XLogP of 6.58, 15 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(tetradecylamino)benzonitrile is sourced from PubChem (CID 67930526), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).