2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid

C12H10F2N2O5 — CID 79758475

IUPAC2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H10F2N2O5/c1-2-5-15(6-9(17)18)12(19)10-7(13)3-4-8(11(10)14)16(20)21/h2-4H,1,5-6H2,(H,17,18)
InChIKeyJAGRHSNWPOPIFS-UHFFFAOYSA-N
MW300.22 g/mol
LogP1.59
Rot. Bonds6

About 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid

2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid (PubChem CID 79758475) has the molecular formula C12H10F2N2O5 and a molecular weight of 300.22 g/mol. Its IUPAC name is 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid
PubChem CID79758475
Molecular FormulaC12H10F2N2O5
Molecular Weight300.22 g/mol
Exact Mass300.06
IUPAC Name2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid
SMILESC=CCN(CC(=O)O)C(=O)c1c(F)ccc([N+](=O)[O-])c1F
InChIInChI=1S/C12H10F2N2O5/c1-2-5-15(6-9(17)18)12(19)10-7(13)3-4-8(11(10)14)16(20)21/h2-4H,1,5-6H2,(H,17,18)
InChIKeyJAGRHSNWPOPIFS-UHFFFAOYSA-N
XLogP1.59
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500300.22
LogP ≤ 51.59
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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-prop-2-enylbenzamide
CID 104956238
N-ethyl-2,6-difluoro-3-nitro-N-propylbenzamide
CID 113252601
N-butyl-N-ethyl-2,6-difluoro-3-nitrobenzamide
CID 103740005
3-(2,6-difluoro-3-nitrophenyl)-3-oxopropanoic acid
CID 170887010
N-(2,2-difluoroethyl)-2,6-difluoro-N-(2-hydroxyethyl)-3-nitrobenzamide
CID 107479182
2,6-difluoro-N-methyl-3-nitro-N-propylbenzamide
CID 113252560
2,6-difluoro-N-(2-hydroxyethyl)-N-methyl-3-nitrobenzamide
CID 79773192
2,6-difluoro-3-nitrobenzamide
CID 2780101
2-[(2,4-difluorobenzoyl)-prop-2-enylamino]acetic acid
CID 79263026
N-(1-chloropropan-2-yl)-2,6-difluoro-N-methyl-3-nitrobenzamide
CID 113426443
2-[benzoyl(prop-2-enyl)amino]acetic acid
CID 67991979

Frequently Asked Questions

What is the IUPAC name of 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid?
The IUPAC name of 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid (CID 79758475) is 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid.
What is the SMILES notation for 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid?
The canonical SMILES for 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid is C=CCN(CC(=O)O)C(=O)c1c(F)ccc([N+](=O)[O-])c1F.
What is the InChIKey of 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid?
The InChIKey is JAGRHSNWPOPIFS-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H10F2N2O5/c1-2-5-15(6-9(17)18)12(19)10-7(13)3-4-8(11(10)14)16(20)21/h2-4H,1,5-6H2,(H,17,18).
What are the key properties of 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid?
2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid has a molecular weight of 300.22 g/mol, XLogP of 1.59, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,6-difluoro-3-nitrobenzoyl)-prop-2-enylamino]acetic acid is sourced from PubChem (CID 79758475), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).