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

C11H8N2O4 — CID 170473737

IUPAC4-(4-formyl-3-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4/c12-11(15)3-1-2-8-4-5-9(7-14)10(6-8)13(16)17/h4-7H,3H2,(H2,12,15)
InChIKeyDYWKNOPDQZHQGI-UHFFFAOYSA-N
MW232.19 g/mol
LogP0.63
Rot. Bonds3

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

4-(4-formyl-3-nitrophenyl)but-3-ynamide (PubChem CID 170473737) has the molecular formula C11H8N2O4 and a molecular weight of 232.19 g/mol. Its IUPAC name is 4-(4-formyl-3-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(4-formyl-3-nitrophenyl)but-3-ynamide
PubChem CID170473737
Molecular FormulaC11H8N2O4
Molecular Weight232.19 g/mol
Exact Mass232.05
IUPAC Name4-(4-formyl-3-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1ccc(C=O)c([N+](=O)[O-])c1
InChIInChI=1S/C11H8N2O4/c12-11(15)3-1-2-8-4-5-9(7-14)10(6-8)13(16)17/h4-7H,3H2,(H2,12,15)
InChIKeyDYWKNOPDQZHQGI-UHFFFAOYSA-N
XLogP0.63
TPSA103.30 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500232.19
LogP ≤ 50.63
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'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
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
5-(3-hydroxyprop-1-ynyl)-2-nitrobenzaldehyde
CID 169485531
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
4-(3-formyl-1H-indol-6-yl)but-3-ynamide
CID 170473819
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
4-(4-fluoro-2-formylphenyl)but-3-ynamide
CID 170472912
4-(3-formyl-4-nitrophenyl)but-3-ynenitrile
CID 170475490
ethyl 4-(4-amino-3-nitrophenyl)but-3-ynoate
CID 170471625
4-(2-formyl-4,5-dimethoxyphenyl)but-3-ynamide
CID 170473909

Frequently Asked Questions

What is the IUPAC name of 4-(4-formyl-3-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(4-formyl-3-nitrophenyl)but-3-ynamide (CID 170473737) is 4-(4-formyl-3-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(4-formyl-3-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(4-formyl-3-nitrophenyl)but-3-ynamide is NC(=O)CC#Cc1ccc(C=O)c([N+](=O)[O-])c1.
What is the InChIKey of 4-(4-formyl-3-nitrophenyl)but-3-ynamide?
The InChIKey is DYWKNOPDQZHQGI-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H8N2O4/c12-11(15)3-1-2-8-4-5-9(7-14)10(6-8)13(16)17/h4-7H,3H2,(H2,12,15).
What are the key properties of 4-(4-formyl-3-nitrophenyl)but-3-ynamide?
4-(4-formyl-3-nitrophenyl)but-3-ynamide has a molecular weight of 232.19 g/mol, XLogP of 0.63, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(4-formyl-3-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170473737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).