5-(2-cyanoanilino)-2-nitrobenzonitrile

C14H8N4O2 — CID 115500867

IUPAC5-(2-cyanoanilino)-2-nitrobenzonitrile
SMILESN#Cc1ccccc1Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H8N4O2/c15-8-10-3-1-2-4-13(10)17-12-5-6-14(18(19)20)11(7-12)9-16/h1-7,17H
InChIKeyDFQAMYJKVTZQNH-UHFFFAOYSA-N
MW264.24 g/mol
LogP3.08
Rot. Bonds3

About 5-(2-cyanoanilino)-2-nitrobenzonitrile

5-(2-cyanoanilino)-2-nitrobenzonitrile (PubChem CID 115500867) has the molecular formula C14H8N4O2 and a molecular weight of 264.24 g/mol. Its IUPAC name is 5-(2-cyanoanilino)-2-nitrobenzonitrile.

Molecular Properties

Compound Name5-(2-cyanoanilino)-2-nitrobenzonitrile
PubChem CID115500867
Molecular FormulaC14H8N4O2
Molecular Weight264.24 g/mol
Exact Mass264.06
IUPAC Name5-(2-cyanoanilino)-2-nitrobenzonitrile
SMILESN#Cc1ccccc1Nc1ccc([N+](=O)[O-])c(C#N)c1
InChIInChI=1S/C14H8N4O2/c15-8-10-3-1-2-4-13(10)17-12-5-6-14(18(19)20)11(7-12)9-16/h1-7,17H
InChIKeyDFQAMYJKVTZQNH-UHFFFAOYSA-N
XLogP3.08
TPSA102.75 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds3
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500264.24
LogP ≤ 53.08
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-fluoroanilino)-2-nitrobenzonitrile
CID 115500875
5-(3-iodoanilino)-2-nitrobenzonitrile
CID 115500923
5-[(4-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501204
2-nitro-5-(3-propan-2-ylanilino)benzonitrile
CID 115500919
5-[(2-amino-2-methylpropyl)amino]-2-nitrobenzonitrile
CID 113324223
5-(2,6-dichloro-4-fluoroanilino)-2-nitrobenzonitrile
CID 83078079
5-[(2-hydroxyphenyl)methylamino]-2-nitrobenzonitrile
CID 104843463
5-[(6-methyl-3-pyridinyl)amino]-2-nitrobenzonitrile
CID 115501336
5-(2-methylbut-3-yn-2-ylamino)-2-nitrobenzonitrile
CID 115500353
5-(4-methoxy-3-methylanilino)-2-nitrobenzonitrile
CID 115501037
2-[(2-methyl-1,3-dioxoisoindol-5-yl)amino]benzonitrile
CID 28601545
3,4-difluoro-N-(2-nitrophenyl)aniline
CID 59560768

Frequently Asked Questions

What is the IUPAC name of 5-(2-cyanoanilino)-2-nitrobenzonitrile?
The IUPAC name of 5-(2-cyanoanilino)-2-nitrobenzonitrile (CID 115500867) is 5-(2-cyanoanilino)-2-nitrobenzonitrile.
What is the SMILES notation for 5-(2-cyanoanilino)-2-nitrobenzonitrile?
The canonical SMILES for 5-(2-cyanoanilino)-2-nitrobenzonitrile is N#Cc1ccccc1Nc1ccc([N+](=O)[O-])c(C#N)c1.
What is the InChIKey of 5-(2-cyanoanilino)-2-nitrobenzonitrile?
The InChIKey is DFQAMYJKVTZQNH-UHFFFAOYSA-N. The full InChI is InChI=1S/C14H8N4O2/c15-8-10-3-1-2-4-13(10)17-12-5-6-14(18(19)20)11(7-12)9-16/h1-7,17H.
What are the key properties of 5-(2-cyanoanilino)-2-nitrobenzonitrile?
5-(2-cyanoanilino)-2-nitrobenzonitrile has a molecular weight of 264.24 g/mol, XLogP of 3.08, 3 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(2-cyanoanilino)-2-nitrobenzonitrile is sourced from PubChem (CID 115500867), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).