2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid

C12H12F2N2O5 — CID 61012887

IUPAC2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N2O5/c1-2-3-15(6-11(17)18)12(19)7-4-10(16(20)21)9(14)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyGMNBLACFHHDWBJ-UHFFFAOYSA-N
MW302.23 g/mol
LogP1.81
Rot. Bonds6

About 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid

2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid (PubChem CID 61012887) has the molecular formula C12H12F2N2O5 and a molecular weight of 302.23 g/mol. Its IUPAC name is 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid.

Molecular Properties

Compound Name2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
PubChem CID61012887
Molecular FormulaC12H12F2N2O5
Molecular Weight302.23 g/mol
Exact Mass302.07
IUPAC Name2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid
SMILESCCCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c(F)cc1F
InChIInChI=1S/C12H12F2N2O5/c1-2-3-15(6-11(17)18)12(19)7-4-10(16(20)21)9(14)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,17,18)
InChIKeyGMNBLACFHHDWBJ-UHFFFAOYSA-N
XLogP1.81
TPSA100.75 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms21
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500302.23
LogP ≤ 51.81
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

2,5-difluoro-N-(2-hydroxyethyl)-4-nitro-N-propylbenzamide
CID 115776617
2-[(2-nitrobenzoyl)-propylamino]acetic acid
CID 61012063
2-[(2-fluoro-4-hydroxybenzoyl)-propylamino]acetic acid
CID 107674770
N-(2-amino-2-oxoethyl)-N-ethyl-2,5-difluoro-4-nitrobenzamide
CID 103101728
2,5-difluoro-4-nitro-N-propan-2-yl-N-propylbenzamide
CID 104699252
2-[(2-chloro-4,5-difluorobenzoyl)-propylamino]acetic acid
CID 61007189
2,4-difluoro-N-(2-hydroxyethyl)-5-nitro-N-propan-2-ylbenzamide
CID 43573536
2-[(2-methyl-6-nitrobenzoyl)-propylamino]acetic acid
CID 61011658
methyl 2-[(2-fluoro-5-nitrobenzoyl)-propylamino]acetate
CID 61050888
2-[(4-chloro-2-nitrobenzoyl)-ethylamino]acetic acid
CID 54900924
butyl 2,4-difluoro-5-nitrobenzoate
CID 113269858
2-[(2,6-difluorobenzoyl)-propylamino]acetic acid
CID 61011405

Frequently Asked Questions

What is the IUPAC name of 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid?
The IUPAC name of 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid (CID 61012887) is 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid.
What is the SMILES notation for 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid?
The canonical SMILES for 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid is CCCN(CC(=O)O)C(=O)c1cc([N+](=O)[O-])c(F)cc1F.
What is the InChIKey of 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid?
The InChIKey is GMNBLACFHHDWBJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H12F2N2O5/c1-2-3-15(6-11(17)18)12(19)7-4-10(16(20)21)9(14)5-8(7)13/h4-5H,2-3,6H2,1H3,(H,17,18).
What are the key properties of 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid?
2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid has a molecular weight of 302.23 g/mol, XLogP of 1.81, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[(2,4-difluoro-5-nitrobenzoyl)-propylamino]acetic acid is sourced from PubChem (CID 61012887), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).