5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile

C17H14N4O2 — CID 122142995

IUPAC5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
SMILESN#CCCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1
InChIInChI=1S/C17H14N4O2/c18-10-4-7-16(13-5-2-1-3-6-13)20-15-8-9-17(21(22)23)14(11-15)12-19/h1-3,5-6,8-9,11,16,20H,4,7H2
InChIKeyWWLGGWSOLGXIQU-UHFFFAOYSA-N
MW306.33 g/mol
LogP3.92
Rot. Bonds6

About 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile

5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile (PubChem CID 122142995) has the molecular formula C17H14N4O2 and a molecular weight of 306.33 g/mol. Its IUPAC name is 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
PubChem CID122142995
Molecular FormulaC17H14N4O2
Molecular Weight306.33 g/mol
Exact Mass306.11
IUPAC Name5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
SMILESN#CCCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1
InChIInChI=1S/C17H14N4O2/c18-10-4-7-16(13-5-2-1-3-6-13)20-15-8-9-17(21(22)23)14(11-15)12-19/h1-3,5-6,8-9,11,16,20H,4,7H2
InChIKeyWWLGGWSOLGXIQU-UHFFFAOYSA-N
XLogP3.92
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500306.33
LogP ≤ 53.92
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

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

5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
2-nitro-5-(2-phenylpropylamino)benzonitrile
CID 104591522
2-nitro-5-(1-thiophen-2-ylpropylamino)benzonitrile
CID 115500249
5-(1-hydroxypropylamino)-2-nitrobenzonitrile
CID 139747927
5-(6-methylheptan-2-ylamino)-2-nitrobenzonitrile
CID 115500230
2-(3-cyano-4-nitroanilino)butanedioic acid
CID 115499965
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787
2-nitro-5-(octan-2-ylamino)benzonitrile
CID 115500236
4-(3-ethoxy-4-nitroanilino)-4-phenylbutan-1-ol
CID 111778073
5-(2-cyanoanilino)-2-nitrobenzonitrile
CID 115500867
5-[1-(4-aminophenyl)ethylamino]-2-nitrobenzonitrile
CID 116650565

Frequently Asked Questions

What is the IUPAC name of 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile?
The IUPAC name of 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile (CID 122142995) is 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile.
What is the SMILES notation for 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile?
The canonical SMILES for 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile is N#CCCC(Nc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1.
What is the InChIKey of 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile?
The InChIKey is WWLGGWSOLGXIQU-UHFFFAOYSA-N. The full InChI is InChI=1S/C17H14N4O2/c18-10-4-7-16(13-5-2-1-3-6-13)20-15-8-9-17(21(22)23)14(11-15)12-19/h1-3,5-6,8-9,11,16,20H,4,7H2.
What are the key properties of 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile?
5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile has a molecular weight of 306.33 g/mol, XLogP of 3.92, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile is sourced from PubChem (CID 122142995), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).