N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide

C11H9F2N3O3 — CID 104699357

IUPACN-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCC(CC#N)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H9F2N3O3/c1-6(2-3-14)15-11(17)7-4-9(13)10(16(18)19)5-8(7)12/h4-6H,2H2,1H3,(H,15,17)
InChIKeyJUMJLTJQOQWZLS-UHFFFAOYSA-N
MW269.21 g/mol
LogP1.90
Rot. Bonds4

About N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide

N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide (PubChem CID 104699357) has the molecular formula C11H9F2N3O3 and a molecular weight of 269.21 g/mol. Its IUPAC name is N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide.

Molecular Properties

Compound NameN-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
PubChem CID104699357
Molecular FormulaC11H9F2N3O3
Molecular Weight269.21 g/mol
Exact Mass269.06
IUPAC NameN-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide
SMILESCC(CC#N)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F
InChIInChI=1S/C11H9F2N3O3/c1-6(2-3-14)15-11(17)7-4-9(13)10(16(18)19)5-8(7)12/h4-6H,2H2,1H3,(H,15,17)
InChIKeyJUMJLTJQOQWZLS-UHFFFAOYSA-N
XLogP1.90
TPSA96.03 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.21
LogP ≤ 51.90
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

N-(1-cyanopropan-2-yl)-3-fluoro-4-nitrobenzamide
CID 55104035
N-(4-amino-4-oxobutan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104705350
N-(1-cyclopropylpropan-2-yl)-2,5-difluoro-4-nitrobenzamide
CID 104699393
N-(1-cyanopropan-2-yl)-2-nitrobenzamide
CID 62090619
5-chloro-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 62090270
5-bromo-N-(1-cyanopropan-2-yl)-2-fluorobenzamide
CID 55135191
4-[(2,5-difluoro-4-nitrobenzoyl)amino]-3-methylbutanoic acid
CID 104699070
2,5-difluoro-4-nitro-N-(1-thiophen-2-ylethyl)benzamide
CID 104699258
(2R)-2-[(2,5-difluoro-4-nitrobenzoyl)amino]-4-hydroxybutanoic acid
CID 107823054
4,5-difluoro-N-(4-methylsulfanylbutan-2-yl)-2-nitrobenzamide
CID 115636184
2,5-difluoro-N-[1-(furan-2-yl)ethyl]-4-nitrobenzamide
CID 115766373
N-(1,3-dihydroxypropan-2-yl)-2,4-difluoro-5-nitrobenzamide
CID 65315195

Frequently Asked Questions

What is the IUPAC name of N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The IUPAC name of N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide (CID 104699357) is N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide.
What is the SMILES notation for N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The canonical SMILES for N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide is CC(CC#N)NC(=O)c1cc(F)c([N+](=O)[O-])cc1F.
What is the InChIKey of N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide?
The InChIKey is JUMJLTJQOQWZLS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H9F2N3O3/c1-6(2-3-14)15-11(17)7-4-9(13)10(16(18)19)5-8(7)12/h4-6H,2H2,1H3,(H,15,17).
What are the key properties of N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide?
N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide has a molecular weight of 269.21 g/mol, XLogP of 1.90, 4 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-(1-cyanopropan-2-yl)-2,5-difluoro-4-nitrobenzamide is sourced from PubChem (CID 104699357), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).