4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide

C12H13FN2O3 — CID 115628138

IUPAC4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O3/c1-2-3-4-7-14-12(16)9-5-6-10(13)11(8-9)15(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,14,16)/b3-2+
InChIKeyKHPDIMLYLLBWEH-NSCUHMNNSA-N
MW252.25 g/mol
LogP2.43
Rot. Bonds5

About 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide

4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide (PubChem CID 115628138) has the molecular formula C12H13FN2O3 and a molecular weight of 252.25 g/mol. Its IUPAC name is 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide.

Molecular Properties

Compound Name4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
PubChem CID115628138
Molecular FormulaC12H13FN2O3
Molecular Weight252.25 g/mol
Exact Mass252.09
IUPAC Name4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
SMILESC/C=C/CCNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C12H13FN2O3/c1-2-3-4-7-14-12(16)9-5-6-10(13)11(8-9)15(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,14,16)/b3-2+
InChIKeyKHPDIMLYLLBWEH-NSCUHMNNSA-N
XLogP2.43
TPSA72.24 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500252.25
LogP ≤ 52.43
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', '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

3-methoxy-4-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628088
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide
CID 61249673
4-[(4-fluoro-3-nitrobenzoyl)amino]-2-hydroxybutanoic acid
CID 107831774
4-fluoro-N-[2-(2-hydroxyethoxy)ethyl]-3-nitrobenzamide
CID 60747545
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
3,4,5-trifluoro-N-[(E)-pent-3-enyl]benzamide
CID 115627840
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzenesulfonamide
CID 113465539
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057

Frequently Asked Questions

What is the IUPAC name of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide?
The IUPAC name of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide (CID 115628138) is 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide.
What is the SMILES notation for 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide?
The canonical SMILES for 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide is C/C=C/CCNC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide?
The InChIKey is KHPDIMLYLLBWEH-NSCUHMNNSA-N. The full InChI is InChI=1S/C12H13FN2O3/c1-2-3-4-7-14-12(16)9-5-6-10(13)11(8-9)15(17)18/h2-3,5-6,8H,4,7H2,1H3,(H,14,16)/b3-2+.
What are the key properties of 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide?
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide has a molecular weight of 252.25 g/mol, XLogP of 2.43, 5 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide is sourced from PubChem (CID 115628138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).