4-(4-cyano-3-nitrophenyl)but-3-ynamide

C11H7N3O3 — CID 170473663

IUPAC4-(4-cyano-3-nitrophenyl)but-3-ynamide
SMILESN#Cc1ccc(C#CCC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O3/c12-7-9-5-4-8(2-1-3-11(13)15)6-10(9)14(16)17/h4-6H,3H2,(H2,13,15)
InChIKeyGYUMRXAXMPODFF-UHFFFAOYSA-N
MW229.19 g/mol
LogP0.69
Rot. Bonds2

About 4-(4-cyano-3-nitrophenyl)but-3-ynamide

4-(4-cyano-3-nitrophenyl)but-3-ynamide (PubChem CID 170473663) has the molecular formula C11H7N3O3 and a molecular weight of 229.19 g/mol. Its IUPAC name is 4-(4-cyano-3-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-cyano-3-nitrophenyl)but-3-ynamide
PubChem CID170473663
Molecular FormulaC11H7N3O3
Molecular Weight229.19 g/mol
Exact Mass229.05
IUPAC Name4-(4-cyano-3-nitrophenyl)but-3-ynamide
SMILESN#Cc1ccc(C#CCC(N)=O)cc1[N+](=O)[O-]
InChIInChI=1S/C11H7N3O3/c12-7-9-5-4-8(2-1-3-11(13)15)6-10(9)14(16)17/h4-6H,3H2,(H2,13,15)
InChIKeyGYUMRXAXMPODFF-UHFFFAOYSA-N
XLogP0.69
TPSA110.02 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500229.19
LogP ≤ 50.69
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'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

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Related Compounds

4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
methyl 4-(4-cyano-3-nitrophenyl)but-3-ynoate
CID 170470088
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473987
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
4-(3-cyanoprop-1-ynyl)-3-nitrobenzonitrile
CID 170475418
2-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
4-(cyanomethyl)-2-nitrobenzonitrile
CID 164597120

Frequently Asked Questions

What is the IUPAC name of 4-(4-cyano-3-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(4-cyano-3-nitrophenyl)but-3-ynamide (CID 170473663) is 4-(4-cyano-3-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-cyano-3-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-cyano-3-nitrophenyl)but-3-ynamide is N#Cc1ccc(C#CCC(N)=O)cc1[N+](=O)[O-].
What is the InChIKey of 4-(4-cyano-3-nitrophenyl)but-3-ynamide?
The InChIKey is GYUMRXAXMPODFF-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H7N3O3/c12-7-9-5-4-8(2-1-3-11(13)15)6-10(9)14(16)17/h4-6H,3H2,(H2,13,15).
What are the key properties of 4-(4-cyano-3-nitrophenyl)but-3-ynamide?
4-(4-cyano-3-nitrophenyl)but-3-ynamide has a molecular weight of 229.19 g/mol, XLogP of 0.69, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-cyano-3-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170473663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).