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

C10H8N2O3 — CID 170473123

IUPAC4-(3-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O3/c11-10(13)6-2-4-8-3-1-5-9(7-8)12(14)15/h1,3,5,7H,6H2,(H2,11,13)
InChIKeyFUTWBXLRUIFTDQ-UHFFFAOYSA-N
MW204.18 g/mol
LogP0.82
Rot. Bonds2

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

4-(3-nitrophenyl)but-3-ynamide (PubChem CID 170473123) has the molecular formula C10H8N2O3 and a molecular weight of 204.18 g/mol. Its IUPAC name is 4-(3-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(3-nitrophenyl)but-3-ynamide
PubChem CID170473123
Molecular FormulaC10H8N2O3
Molecular Weight204.18 g/mol
Exact Mass204.05
IUPAC Name4-(3-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C10H8N2O3/c11-10(13)6-2-4-8-3-1-5-9(7-8)12(14)15/h1,3,5,7H,6H2,(H2,11,13)
InChIKeyFUTWBXLRUIFTDQ-UHFFFAOYSA-N
XLogP0.82
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500204.18
LogP ≤ 50.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

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
4-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
4-(2-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473463
2-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941
2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
CID 170473940
4-(4-cyano-3-nitrophenyl)but-3-ynamide
CID 170473663
methyl 3-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoate
CID 170473985
4-(4-formyl-3-nitrophenyl)but-3-ynamide
CID 170473737
1-(2-methoxyethynyl)-3-nitrobenzene
CID 68825288
4-(3-anilinophenyl)but-3-ynamide
CID 170474005
4-(4-amino-3-methyl-5-nitrophenyl)but-3-ynamide
CID 170473664
methyl 3-(4-amino-4-oxobut-1-ynyl)benzoate
CID 170473312

Frequently Asked Questions

What is the IUPAC name of 4-(3-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(3-nitrophenyl)but-3-ynamide (CID 170473123) is 4-(3-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(3-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(3-nitrophenyl)but-3-ynamide is NC(=O)CC#Cc1cccc([N+](=O)[O-])c1.
What is the InChIKey of 4-(3-nitrophenyl)but-3-ynamide?
The InChIKey is FUTWBXLRUIFTDQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O3/c11-10(13)6-2-4-8-3-1-5-9(7-8)12(14)15/h1,3,5,7H,6H2,(H2,11,13).
What are the key properties of 4-(3-nitrophenyl)but-3-ynamide?
4-(3-nitrophenyl)but-3-ynamide has a molecular weight of 204.18 g/mol, XLogP of 0.82, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(3-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170473123), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).