2-nitro-5-(2-phenylpropylamino)benzonitrile

C16H15N3O2 — CID 104591522

IUPAC2-nitro-5-(2-phenylpropylamino)benzonitrile
SMILESCC(CNc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(13-5-3-2-4-6-13)11-18-15-7-8-16(19(20)21)14(9-15)10-17/h2-9,12,18H,11H2,1H3
InChIKeyKJFFOLHQCYIOGC-UHFFFAOYSA-N
MW281.32 g/mol
LogP3.68
Rot. Bonds5

About 2-nitro-5-(2-phenylpropylamino)benzonitrile

2-nitro-5-(2-phenylpropylamino)benzonitrile (PubChem CID 104591522) has the molecular formula C16H15N3O2 and a molecular weight of 281.32 g/mol. Its IUPAC name is 2-nitro-5-(2-phenylpropylamino)benzonitrile.

Molecular Properties

Compound Name2-nitro-5-(2-phenylpropylamino)benzonitrile
PubChem CID104591522
Molecular FormulaC16H15N3O2
Molecular Weight281.32 g/mol
Exact Mass281.12
IUPAC Name2-nitro-5-(2-phenylpropylamino)benzonitrile
SMILESCC(CNc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1
InChIInChI=1S/C16H15N3O2/c1-12(13-5-3-2-4-6-13)11-18-15-7-8-16(19(20)21)14(9-15)10-17/h2-9,12,18H,11H2,1H3
InChIKeyKJFFOLHQCYIOGC-UHFFFAOYSA-N
XLogP3.68
TPSA78.96 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500281.32
LogP ≤ 53.68
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

5-[(2-hydroxy-2-phenylethyl)amino]-2-nitrobenzonitrile
CID 115500143
4-nitro-3-(2-phenylpropylamino)benzonitrile
CID 104713844
5-[(2-hydroxy-3-methylbutyl)amino]-2-nitrobenzonitrile
CID 113492322
5-[[(2R,4S)-4-hydroxy-2-methylpentyl]amino]-2-nitrobenzonitrile
CID 97309114
2-nitro-5-(2-pyrrolidin-1-ylpropylamino)benzonitrile
CID 115500440
5-(4-methylpentylamino)-2-nitrobenzonitrile
CID 115500200
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-[(3-cyano-1-phenylpropyl)amino]-2-nitrobenzonitrile
CID 122142995
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
5-[[2-cyclopropyl-2-(dimethylamino)ethyl]amino]-2-nitrobenzonitrile
CID 75523663
5-(1-methoxypropan-2-ylamino)-2-nitrobenzonitrile
CID 115348787

Frequently Asked Questions

What is the IUPAC name of 2-nitro-5-(2-phenylpropylamino)benzonitrile?
The IUPAC name of 2-nitro-5-(2-phenylpropylamino)benzonitrile (CID 104591522) is 2-nitro-5-(2-phenylpropylamino)benzonitrile.
What is the SMILES notation for 2-nitro-5-(2-phenylpropylamino)benzonitrile?
The canonical SMILES for 2-nitro-5-(2-phenylpropylamino)benzonitrile is CC(CNc1ccc([N+](=O)[O-])c(C#N)c1)c1ccccc1.
What is the InChIKey of 2-nitro-5-(2-phenylpropylamino)benzonitrile?
The InChIKey is KJFFOLHQCYIOGC-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H15N3O2/c1-12(13-5-3-2-4-6-13)11-18-15-7-8-16(19(20)21)14(9-15)10-17/h2-9,12,18H,11H2,1H3.
What are the key properties of 2-nitro-5-(2-phenylpropylamino)benzonitrile?
2-nitro-5-(2-phenylpropylamino)benzonitrile has a molecular weight of 281.32 g/mol, XLogP of 3.68, 5 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-nitro-5-(2-phenylpropylamino)benzonitrile is sourced from PubChem (CID 104591522), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).