N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide

C11H10ClFN2O3 — CID 81429757

IUPACN-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(NC/C=C/CCl)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10ClFN2O3/c12-5-1-2-6-14-11(16)9-4-3-8(15(17)18)7-10(9)13/h1-4,7H,5-6H2,(H,14,16)/b2-1+
InChIKeyBVUXBCQHXFDDKZ-OWOJBTEDSA-N
MW272.66 g/mol
LogP2.26
Rot. Bonds5

About N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide

N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide (PubChem CID 81429757) has the molecular formula C11H10ClFN2O3 and a molecular weight of 272.66 g/mol. Its IUPAC name is N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide
PubChem CID81429757
Molecular FormulaC11H10ClFN2O3
Molecular Weight272.66 g/mol
Exact Mass272.04
IUPAC NameN-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide
SMILESO=C(NC/C=C/CCl)c1ccc([N+](=O)[O-])cc1F
InChIInChI=1S/C11H10ClFN2O3/c12-5-1-2-6-14-11(16)9-4-3-8(15(17)18)7-10(9)13/h1-4,7H,5-6H2,(H,14,16)/b2-1+
InChIKeyBVUXBCQHXFDDKZ-OWOJBTEDSA-N
XLogP2.26
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500272.66
LogP ≤ 52.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Related Compounds

N-(5-chloro-2,2-dimethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106144516
3-[(2-fluoro-4-nitrobenzoyl)amino]-2-hydroxypropanoic acid
CID 66167285
2-fluoro-N-(5-hydroxypentyl)-4-nitrobenzamide
CID 107318410
2-fluoro-N-(2-hydroxy-2-propylpentyl)-4-nitrobenzamide
CID 111485080
N-[2-(2-chloroethyl)pentyl]-2-fluoro-4-nitrobenzamide
CID 106117689
2-fluoro-4-nitrobenzoyl chloride
CID 10420435
1-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]cyclopropane-1-carboxylic acid
CID 115449966
N-(2-bromo-3-ethylpentyl)-2-fluoro-4-nitrobenzamide
CID 106288125
2-[[(2-fluoro-4-nitrobenzoyl)amino]methyl]-3-methylbutanoic acid
CID 65215598
N-(2-amino-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 115301155
N-[2-(2,6-difluorophenyl)-2-hydroxyethyl]-2-fluoro-4-nitrobenzamide
CID 111451339
N-(2-bromo-2-cyclopropylethyl)-2-fluoro-4-nitrobenzamide
CID 113275950

Frequently Asked Questions

What is the IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide?
The IUPAC name of N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide (CID 81429757) is N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide.
What is the SMILES notation for N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide?
The canonical SMILES for N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide is O=C(NC/C=C/CCl)c1ccc([N+](=O)[O-])cc1F.
What is the InChIKey of N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide?
The InChIKey is BVUXBCQHXFDDKZ-OWOJBTEDSA-N. The full InChI is InChI=1S/C11H10ClFN2O3/c12-5-1-2-6-14-11(16)9-4-3-8(15(17)18)7-10(9)13/h1-4,7H,5-6H2,(H,14,16)/b2-1+.
What are the key properties of N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide?
N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide has a molecular weight of 272.66 g/mol, XLogP of 2.26, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[(E)-4-chlorobut-2-enyl]-2-fluoro-4-nitrobenzamide is sourced from PubChem (CID 81429757), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).