3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile

C11H7N3O2 — CID 170800296

IUPAC3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
SMILESN#CCC=Cc1cc(C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O2/c12-4-2-1-3-9-5-10(8-13)7-11(6-9)14(15)16/h1,3,5-7H,2H2
InChIKeyGLUXAVUZIREGDI-UHFFFAOYSA-N
MW213.20 g/mol
LogP2.39
Rot. Bonds3

About 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile

3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile (PubChem CID 170800296) has the molecular formula C11H7N3O2 and a molecular weight of 213.20 g/mol. Its IUPAC name is 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile.

Molecular Properties

Compound Name3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
PubChem CID170800296
Molecular FormulaC11H7N3O2
Molecular Weight213.20 g/mol
Exact Mass213.05
IUPAC Name3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile
SMILESN#CCC=Cc1cc(C#N)cc([N+](=O)[O-])c1
InChIInChI=1S/C11H7N3O2/c12-4-2-1-3-9-5-10(8-13)7-11(6-9)14(15)16/h1,3,5-7H,2H2
InChIKeyGLUXAVUZIREGDI-UHFFFAOYSA-N
XLogP2.39
TPSA90.72 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500213.20
LogP ≤ 52.39
H-Bond Donors ≤ 50
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

3-nitro-5-(4-sulfanylbut-1-enyl)benzonitrile
CID 170478938
3-(2-cyanoethenyl)-5-nitrobenzonitrile
CID 169483975
3-(4-azidobut-1-enyl)-5-nitrobenzonitrile
CID 170485877
3,5-dinitrobenzonitrile
CID 20062
4-(2-methyl-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800037
4-(2-amino-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800160
4-(4-methoxy-3-nitrophenyl)but-3-enenitrile
CID 170800367
4-(4,5-dichloro-2-nitrophenyl)but-3-enenitrile
CID 170800343
3-(4-bromobut-1-ynyl)-5-nitrobenzonitrile
CID 170466703
4-(2-methoxy-5-nitro-3-pyridinyl)but-3-enenitrile
CID 170800303
2-chloro-3,5-dinitrobenzonitrile;3,5-dinitrobenzonitrile
CID 89389493
(E)-3-(3-bromo-5-nitrophenyl)prop-2-en-1-ol
CID 91679783

Frequently Asked Questions

What is the IUPAC name of 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile?
The IUPAC name of 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile (CID 170800296) is 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile.
What is the SMILES notation for 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile?
The canonical SMILES for 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile is N#CCC=Cc1cc(C#N)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile?
The InChIKey is GLUXAVUZIREGDI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O2/c12-4-2-1-3-9-5-10(8-13)7-11(6-9)14(15)16/h1,3,5-7H,2H2.
What are the key properties of 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile?
3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile has a molecular weight of 213.20 g/mol, XLogP of 2.39, 3 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(3-cyanoprop-1-enyl)-5-nitrobenzonitrile is sourced from PubChem (CID 170800296), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).