2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide

C11H10F2N2O3 — CID 104956238

IUPAC2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H10F2N2O3/c1-3-6-14(2)11(16)9-7(12)4-5-8(10(9)13)15(17)18/h3-5H,1,6H2,2H3
InChIKeySTGJOJZCVWGRGL-UHFFFAOYSA-N
MW256.21 g/mol
LogP2.13
Rot. Bonds4

About 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide

2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide (PubChem CID 104956238) has the molecular formula C11H10F2N2O3 and a molecular weight of 256.21 g/mol. Its IUPAC name is 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide.

Molecular Properties

Compound Name2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
PubChem CID104956238
Molecular FormulaC11H10F2N2O3
Molecular Weight256.21 g/mol
Exact Mass256.07
IUPAC Name2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide
SMILESC=CCN(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C11H10F2N2O3/c1-3-6-14(2)11(16)9-7(12)4-5-8(10(9)13)15(17)18/h3-5H,1,6H2,2H3
InChIKeySTGJOJZCVWGRGL-UHFFFAOYSA-N
XLogP2.13
TPSA63.45 Ų
H-Bond Donors
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500256.21
LogP ≤ 52.13
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'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-ethyl-2,6-difluoro-3-nitro-N-prop-2-enylbenzamide
CID 103740637
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid
CID 79758475
N-(3-bromopropyl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 106441102
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 103740005
2,6-difluoro-N-[(3R,4R)-4-hydroxypyrrolidin-3-yl]-N-methyl-3-nitrobenzamide
CID 79758984
N-cyclopentyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 107121802
2,6-difluoro-3-nitrobenzamide
CID 2780101
1-(2,6-difluoro-3-nitrophenyl)-2-methylsulfanylethanone
CID 79773473

Frequently Asked Questions

What is the IUPAC name of 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide?
The IUPAC name of 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide (CID 104956238) is 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide.
What is the SMILES notation for 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide?
The canonical SMILES for 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide is C=CCN(C)C(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide?
The InChIKey is STGJOJZCVWGRGL-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H10F2N2O3/c1-3-6-14(2)11(16)9-7(12)4-5-8(10(9)13)15(17)18/h3-5H,1,6H2,2H3.
What are the key properties of 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide?
2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide has a molecular weight of 256.21 g/mol, XLogP of 2.13, 4 rotatable bonds, 0 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2,6-difluoro-N-methyl-3-nitro-N-prop-2-enylbenzamide is sourced from PubChem (CID 104956238), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).