3-(2-cyanoethenyl)-5-nitrobenzamide

C10H7N3O3 — CID 169484216

IUPAC3-(2-cyanoethenyl)-5-nitrobenzamide
SMILESN#CC=Cc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O3/c11-3-1-2-7-4-8(10(12)14)6-9(5-7)13(15)16/h1-2,4-6H,(H2,12,14)
InChIKeyBOVREAZBNGHLBD-UHFFFAOYSA-N
MW217.18 g/mol
LogP1.23
Rot. Bonds3

About 3-(2-cyanoethenyl)-5-nitrobenzamide

3-(2-cyanoethenyl)-5-nitrobenzamide (PubChem CID 169484216) has the molecular formula C10H7N3O3 and a molecular weight of 217.18 g/mol. Its IUPAC name is 3-(2-cyanoethenyl)-5-nitrobenzamide.

Molecular Properties

Compound Name3-(2-cyanoethenyl)-5-nitrobenzamide
PubChem CID169484216
Molecular FormulaC10H7N3O3
Molecular Weight217.18 g/mol
Exact Mass217.05
IUPAC Name3-(2-cyanoethenyl)-5-nitrobenzamide
SMILESN#CC=Cc1cc(C(N)=O)cc([N+](=O)[O-])c1
InChIInChI=1S/C10H7N3O3/c11-3-1-2-7-4-8(10(12)14)6-9(5-7)13(15)16/h1-2,4-6H,(H2,12,14)
InChIKeyBOVREAZBNGHLBD-UHFFFAOYSA-N
XLogP1.23
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500217.18
LogP ≤ 51.23
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'conjugated_nitrile_group', '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

3-(2-cyanoethenyl)-5-nitrobenzonitrile
CID 169483975
3,5-dinitrobenzamide;hydrochloride
CID 172864761
3-nitro-5-(4-sulfanylbut-1-enyl)benzamide
CID 170479201
S-[4-(3-carbamoyl-5-nitrophenyl)but-3-enyl] ethanethioate
CID 170480993
(3-carbamoyl-5-nitrophenyl) acetate
CID 165120816
(Z)-3-(3-bromo-5-nitrophenyl)prop-2-enamide
CID 91679777
2-cyano-3-methyl-5-nitrobenzamide
CID 171028348
3-(5-nitrothiophen-3-yl)prop-2-enenitrile
CID 76913714
3-(4-bromobut-1-ynyl)-5-nitrobenzamide
CID 170466965
[amino-[3-[amino(dimethylazaniumylidene)methyl]-5-nitrophenyl]methylidene]-dimethylazanium
CID 7072769
(2E,4E)-5-(4-nitrophenyl)penta-2,4-dienenitrile
CID 15061744
4-[2-(4-nitrophenyl)ethynyl]benzamide
CID 175807940

Frequently Asked Questions

What is the IUPAC name of 3-(2-cyanoethenyl)-5-nitrobenzamide?
The IUPAC name of 3-(2-cyanoethenyl)-5-nitrobenzamide (CID 169484216) is 3-(2-cyanoethenyl)-5-nitrobenzamide.
What is the SMILES notation for 3-(2-cyanoethenyl)-5-nitrobenzamide?
The canonical SMILES for 3-(2-cyanoethenyl)-5-nitrobenzamide is N#CC=Cc1cc(C(N)=O)cc([N+](=O)[O-])c1.
What is the InChIKey of 3-(2-cyanoethenyl)-5-nitrobenzamide?
The InChIKey is BOVREAZBNGHLBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7N3O3/c11-3-1-2-7-4-8(10(12)14)6-9(5-7)13(15)16/h1-2,4-6H,(H2,12,14).
What are the key properties of 3-(2-cyanoethenyl)-5-nitrobenzamide?
3-(2-cyanoethenyl)-5-nitrobenzamide has a molecular weight of 217.18 g/mol, XLogP of 1.23, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-cyanoethenyl)-5-nitrobenzamide is sourced from PubChem (CID 169484216), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).