4-(dipentylamino)-2-nitrobenzonitrile

C17H25N3O2 — CID 11472188

IUPAC4-(dipentylamino)-2-nitrobenzonitrile
SMILESCCCCCN(CCCCC)c1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O2/c1-3-5-7-11-19(12-8-6-4-2)16-10-9-15(14-18)17(13-16)20(21)22/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyCWCXIQXIWKTNGA-UHFFFAOYSA-N
MW303.41 g/mol
LogP4.65
Rot. Bonds10

About 4-(dipentylamino)-2-nitrobenzonitrile

4-(dipentylamino)-2-nitrobenzonitrile (PubChem CID 11472188) has the molecular formula C17H25N3O2 and a molecular weight of 303.41 g/mol. Its IUPAC name is 4-(dipentylamino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name4-(dipentylamino)-2-nitrobenzonitrile
PubChem CID11472188
Molecular FormulaC17H25N3O2
Molecular Weight303.41 g/mol
Exact Mass303.19
IUPAC Name4-(dipentylamino)-2-nitrobenzonitrile
SMILESCCCCCN(CCCCC)c1ccc(C#N)c([N+](=O)[O-])c1
InChIInChI=1S/C17H25N3O2/c1-3-5-7-11-19(12-8-6-4-2)16-10-9-15(14-18)17(13-16)20(21)22/h9-10,13H,3-8,11-12H2,1-2H3
InChIKeyCWCXIQXIWKTNGA-UHFFFAOYSA-N
XLogP4.65
TPSA70.17 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms22
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500303.41
LogP ≤ 54.65
H-Bond Donors ≤ 50
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

5-[2-[4-[2-[4-(dioctadecylamino)phenyl]ethenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930421
5-[(E)-2-[4-[4-(dihexadecylamino)phenyl]phenyl]ethenyl]-2-nitrobenzonitrile
CID 67930547
5-[(E)-2-[5-[(E)-2-[4-(didecylamino)phenyl]ethenyl]-2-pyridinyl]ethenyl]-2-nitrobenzonitrile
CID 67930637
N-butyl-N-ethyl-3-iodo-4-nitroaniline
CID 106493796
4-ethyl-3-nitro-N,N-dipropylaniline
CID 68587667
4-(dibutylamino)-2-(trifluoromethyl)benzonitrile
CID 11392366
4-[(E)-2-[4-[(E)-2-(3-fluoro-4-nitrophenyl)ethenyl]phenyl]ethenyl]-N,N-dioctadecylaniline
CID 67930441
2-nitro-4-N,4-N-dipropylbenzene-1,4-diamine
CID 154940241
4-[butyl(ethyl)amino]-2-nitrobenzoic acid
CID 113419608
4-[4-[2-(3,4-dinitrophenyl)ethenyl]phenyl]-N,N-di(icosyl)aniline
CID 88517535
N,N-didecyl-4,5-diiodo-2-nitroaniline
CID 10919462
3-(3-cyano-N-ethyl-4-nitroanilino)propanoic acid
CID 115499893

Frequently Asked Questions

What is the IUPAC name of 4-(dipentylamino)-2-nitrobenzonitrile?
The IUPAC name of 4-(dipentylamino)-2-nitrobenzonitrile (CID 11472188) is 4-(dipentylamino)-2-nitrobenzonitrile.
What is the SMILES notation for 4-(dipentylamino)-2-nitrobenzonitrile?
The canonical SMILES for 4-(dipentylamino)-2-nitrobenzonitrile is CCCCCN(CCCCC)c1ccc(C#N)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(dipentylamino)-2-nitrobenzonitrile?
The InChIKey is CWCXIQXIWKTNGA-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H25N3O2/c1-3-5-7-11-19(12-8-6-4-2)16-10-9-15(14-18)17(13-16)20(21)22/h9-10,13H,3-8,11-12H2,1-2H3.
What are the key properties of 4-(dipentylamino)-2-nitrobenzonitrile?
4-(dipentylamino)-2-nitrobenzonitrile has a molecular weight of 303.41 g/mol, XLogP of 4.65, 10 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(dipentylamino)-2-nitrobenzonitrile is sourced from PubChem (CID 11472188), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).