4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide

C16H10ClFN2O3 — CID 90547877

IUPAC4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide
SMILESO=C(NCC#Cc1ccccc1F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClFN2O3/c17-13-8-7-12(10-15(13)20(22)23)16(21)19-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,9H2,(H,19,21)
InChIKeyROSDMVXGLJULKE-UHFFFAOYSA-N
MW332.72 g/mol
LogP3.17
Rot. Bonds3

About 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide

4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide (PubChem CID 90547877) has the molecular formula C16H10ClFN2O3 and a molecular weight of 332.72 g/mol. Its IUPAC name is 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide.

Molecular Properties

Compound Name4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide
PubChem CID90547877
Molecular FormulaC16H10ClFN2O3
Molecular Weight332.72 g/mol
Exact Mass332.04
IUPAC Name4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide
SMILESO=C(NCC#Cc1ccccc1F)c1ccc(Cl)c([N+](=O)[O-])c1
InChIInChI=1S/C16H10ClFN2O3/c17-13-8-7-12(10-15(13)20(22)23)16(21)19-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,9H2,(H,19,21)
InChIKeyROSDMVXGLJULKE-UHFFFAOYSA-N
XLogP3.17
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds3
Heavy Atoms23
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500332.72
LogP ≤ 53.17
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-chloro-N-[3-[(4-chloro-3-nitrobenzoyl)amino]propyl]-3-nitrobenzamide
CID 4981185
4-chloro-N-[2-(2-fluorophenyl)-2-methoxypropyl]-3-nitrobenzamide
CID 90599164
3-[(4-chloro-3-nitrobenzoyl)amino]propanoic acid
CID 60657227
4-chloro-N-(5-hydroxypentyl)-3-nitrobenzamide
CID 107317151
4-chloro-N-[2-[(2-chloro-6-fluorophenyl)methyl-methylamino]-2-oxoethyl]-3-nitrobenzamide
CID 4794792
4-chloro-3-nitrobenzohydrazide
CID 3704353
4-ethoxy-N-[3-(2-fluorophenyl)prop-2-ynyl]benzamide
CID 90547842
4-chloro-N-(3-hydroxy-3-phenylpropyl)-3-nitrobenzamide
CID 90499571
N-(5-amino-5-oxopentyl)-4-chloro-3-nitrobenzamide
CID 106235410
4-chloro-N-[2-[(2-chlorophenyl)methylsulfanyl]ethyl]-3-nitrobenzamide
CID 126189821
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
[(1S)-2-[(4-chloro-3-nitrobenzoyl)amino]-1-phenylethyl]-diethylazanium
CID 8798525

Frequently Asked Questions

What is the IUPAC name of 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide?
The IUPAC name of 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide (CID 90547877) is 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide.
What is the SMILES notation for 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide?
The canonical SMILES for 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide is O=C(NCC#Cc1ccccc1F)c1ccc(Cl)c([N+](=O)[O-])c1.
What is the InChIKey of 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide?
The InChIKey is ROSDMVXGLJULKE-UHFFFAOYSA-N. The full InChI is InChI=1S/C16H10ClFN2O3/c17-13-8-7-12(10-15(13)20(22)23)16(21)19-9-3-5-11-4-1-2-6-14(11)18/h1-2,4,6-8,10H,9H2,(H,19,21).
What are the key properties of 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide?
4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide has a molecular weight of 332.72 g/mol, XLogP of 3.17, 3 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-chloro-N-[3-(2-fluorophenyl)prop-2-ynyl]-3-nitrobenzamide is sourced from PubChem (CID 90547877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).