4-(2-fluoro-5-nitrophenyl)but-3-ynamide

C10H7FN2O3 — CID 170473463

IUPAC4-(2-fluoro-5-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H7FN2O3/c11-9-5-4-8(13(15)16)6-7(9)2-1-3-10(12)14/h4-6H,3H2,(H2,12,14)
InChIKeyREHYMSYRAHRXPA-UHFFFAOYSA-N
MW222.18 g/mol
LogP0.96
Rot. Bonds2

About 4-(2-fluoro-5-nitrophenyl)but-3-ynamide

4-(2-fluoro-5-nitrophenyl)but-3-ynamide (PubChem CID 170473463) has the molecular formula C10H7FN2O3 and a molecular weight of 222.18 g/mol. Its IUPAC name is 4-(2-fluoro-5-nitrophenyl)but-3-ynamide.

Molecular Properties

Compound Name4-(2-fluoro-5-nitrophenyl)but-3-ynamide
PubChem CID170473463
Molecular FormulaC10H7FN2O3
Molecular Weight222.18 g/mol
Exact Mass222.04
IUPAC Name4-(2-fluoro-5-nitrophenyl)but-3-ynamide
SMILESNC(=O)CC#Cc1cc([N+](=O)[O-])ccc1F
InChIInChI=1S/C10H7FN2O3/c11-9-5-4-8(13(15)16)6-7(9)2-1-3-10(12)14/h4-6H,3H2,(H2,12,14)
InChIKeyREHYMSYRAHRXPA-UHFFFAOYSA-N
XLogP0.96
TPSA86.23 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500222.18
LogP ≤ 50.96
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-(2-methyl-5-nitrophenyl)but-3-ynamide
CID 170473498
2-(4-amino-4-oxobut-1-ynyl)-4-nitrobenzoic acid
CID 170473940
2-(4-amino-4-oxobut-1-ynyl)-5-nitrobenzoic acid
CID 170473941
4-(2-fluoro-5-nitrophenyl)but-3-ynenitrile
CID 170475221
4-(2-fluoro-5-methoxyphenyl)but-3-ynamide
CID 170472901
4-(3-nitrophenyl)but-3-ynamide
CID 170473123
4-(5-nitro-2H-indazol-3-yl)but-3-ynamide
CID 170473867
4-(4-amino-3-fluoro-5-nitrophenyl)but-3-ynamide
CID 170473649
4-(5-methyl-2-nitrophenyl)but-3-ynamide
CID 170474167
4-(4-amino-3-nitrophenyl)but-3-ynamide
CID 170473416
3-[(2-fluoro-5-nitrophenyl)methylsulfanyl]propanamide
CID 138012759
4-[2-nitro-4-(trifluoromethyl)phenyl]but-3-ynamide
CID 170473987

Frequently Asked Questions

What is the IUPAC name of 4-(2-fluoro-5-nitrophenyl)but-3-ynamide?
The IUPAC name of 4-(2-fluoro-5-nitrophenyl)but-3-ynamide (CID 170473463) is 4-(2-fluoro-5-nitrophenyl)but-3-ynamide.
What is the SMILES notation for 4-(2-fluoro-5-nitrophenyl)but-3-ynamide?
The canonical SMILES for 4-(2-fluoro-5-nitrophenyl)but-3-ynamide is NC(=O)CC#Cc1cc([N+](=O)[O-])ccc1F.
What is the InChIKey of 4-(2-fluoro-5-nitrophenyl)but-3-ynamide?
The InChIKey is REHYMSYRAHRXPA-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H7FN2O3/c11-9-5-4-8(13(15)16)6-7(9)2-1-3-10(12)14/h4-6H,3H2,(H2,12,14).
What are the key properties of 4-(2-fluoro-5-nitrophenyl)but-3-ynamide?
4-(2-fluoro-5-nitrophenyl)but-3-ynamide has a molecular weight of 222.18 g/mol, XLogP of 0.96, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(2-fluoro-5-nitrophenyl)but-3-ynamide is sourced from PubChem (CID 170473463), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).