N-(cyanomethyl)-4-fluoro-3-nitrobenzamide

C9H6FN3O3 — CID 61249673

IUPACN-(cyanomethyl)-4-fluoro-3-nitrobenzamide
SMILESN#CCNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6FN3O3/c10-7-2-1-6(5-8(7)13(15)16)9(14)12-4-3-11/h1-2,5H,4H2,(H,12,14)
InChIKeyIFCCEVCFHLQFHN-UHFFFAOYSA-N
MW223.16 g/mol
LogP0.99
Rot. Bonds3

About N-(cyanomethyl)-4-fluoro-3-nitrobenzamide

N-(cyanomethyl)-4-fluoro-3-nitrobenzamide (PubChem CID 61249673) has the molecular formula C9H6FN3O3 and a molecular weight of 223.16 g/mol. Its IUPAC name is N-(cyanomethyl)-4-fluoro-3-nitrobenzamide.

Molecular Properties

Compound NameN-(cyanomethyl)-4-fluoro-3-nitrobenzamide
PubChem CID61249673
Molecular FormulaC9H6FN3O3
Molecular Weight223.16 g/mol
Exact Mass223.04
IUPAC NameN-(cyanomethyl)-4-fluoro-3-nitrobenzamide
SMILESN#CCNC(=O)c1ccc(F)c([N+](=O)[O-])c1
InChIInChI=1S/C9H6FN3O3/c10-7-2-1-6(5-8(7)13(15)16)9(14)12-4-3-11/h1-2,5H,4H2,(H,12,14)
InChIKeyIFCCEVCFHLQFHN-UHFFFAOYSA-N
XLogP0.99
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds3
Heavy Atoms16
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500223.16
LogP ≤ 50.99
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyanamide', '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-chloro-N-(cyanomethyl)-4-nitrobenzamide
CID 82780665
N-(2,2-dimethoxyethyl)-4-fluoro-3-nitrobenzamide
CID 61249664
N-(2,3-dihydroxy-2-methylpropyl)-4-fluoro-3-nitrobenzamide
CID 66170434
N-(1-cyanobutan-2-yl)-4-fluoro-3-nitrobenzamide
CID 55101211
4-fluoro-N-(3-hydroxy-2,2-dimethylpropyl)-3-nitrobenzamide
CID 113293753
4-fluoro-N-[(1-methylcyclopropyl)methyl]-3-nitrobenzamide
CID 103722148
4-fluoro-N-(3-hydroxy-2-methylpropyl)-3-nitrobenzamide
CID 65031376
N-(cyclopropylmethyl)-4-fluoro-3-nitrobenzamide
CID 43244057
N-[2-(diethylamino)ethyl]-4-fluoro-3-nitrobenzamide
CID 43215642
4-fluoro-3-nitro-N-[(E)-pent-3-enyl]benzamide
CID 115628138
4-fluoro-3-nitro-N-sulfanylbenzamide
CID 142948721
methyl 4-fluoro-3-nitrobenzoate
CID 5219721

Frequently Asked Questions

What is the IUPAC name of N-(cyanomethyl)-4-fluoro-3-nitrobenzamide?
The IUPAC name of N-(cyanomethyl)-4-fluoro-3-nitrobenzamide (CID 61249673) is N-(cyanomethyl)-4-fluoro-3-nitrobenzamide.
What is the SMILES notation for N-(cyanomethyl)-4-fluoro-3-nitrobenzamide?
The canonical SMILES for N-(cyanomethyl)-4-fluoro-3-nitrobenzamide is N#CCNC(=O)c1ccc(F)c([N+](=O)[O-])c1.
What is the InChIKey of N-(cyanomethyl)-4-fluoro-3-nitrobenzamide?
The InChIKey is IFCCEVCFHLQFHN-UHFFFAOYSA-N. The full InChI is InChI=1S/C9H6FN3O3/c10-7-2-1-6(5-8(7)13(15)16)9(14)12-4-3-11/h1-2,5H,4H2,(H,12,14).
What are the key properties of N-(cyanomethyl)-4-fluoro-3-nitrobenzamide?
N-(cyanomethyl)-4-fluoro-3-nitrobenzamide has a molecular weight of 223.16 g/mol, XLogP of 0.99, 3 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(cyanomethyl)-4-fluoro-3-nitrobenzamide is sourced from PubChem (CID 61249673), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).