2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid

C12H9FN2O10 — CID 21263965

IUPAC2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid
SMILESO=C(O)C(C(=O)O)N(c1ccc(F)c([N+](=O)[O-])c1)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H9FN2O10/c13-5-2-1-4(3-6(5)15(24)25)14(7(9(16)17)10(18)19)8(11(20)21)12(22)23/h1-3,7-8H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyJTVBHSCSJSOBKY-UHFFFAOYSA-N
MW360.21 g/mol
LogP-0.38
Rot. Bonds8

About 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid

2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid (PubChem CID 21263965) has the molecular formula C12H9FN2O10 and a molecular weight of 360.21 g/mol. Its IUPAC name is 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid.

Molecular Properties

Compound Name2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid
PubChem CID21263965
Molecular FormulaC12H9FN2O10
Molecular Weight360.21 g/mol
Exact Mass360.02
IUPAC Name2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid
SMILESO=C(O)C(C(=O)O)N(c1ccc(F)c([N+](=O)[O-])c1)C(C(=O)O)C(=O)O
InChIInChI=1S/C12H9FN2O10/c13-5-2-1-4(3-6(5)15(24)25)14(7(9(16)17)10(18)19)8(11(20)21)12(22)23/h1-3,7-8H,(H,16,17)(H,18,19)(H,20,21)(H,22,23)
InChIKeyJTVBHSCSJSOBKY-UHFFFAOYSA-N
XLogP-0.38
TPSA195.58 Ų
H-Bond Donors4
H-Bond Acceptors7
Rotatable Bonds8
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500360.21
LogP ≤ 5-0.38
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'beta-keto/anhydride', '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

(2S)-2-(4-fluoro-3-nitrophenyl)-2-hydroxyacetic acid
CID 131433935
1-diazenyl-1-(4-fluoro-3-nitrophenyl)urea
CID 138739370
(4-fluoro-3-nitrophenyl)carbamic acid
CID 22238368
4-fluoro-3-nitro-N,N-bis(2,2,2-trifluoroethyl)benzamide
CID 58911744
(3S)-3-(4-fluoro-3-nitrophenyl)-3-hydroxypropanoic acid
CID 95997423
2-(difluoromethyl)-5-fluoro-4-nitrobenzoic acid
CID 131431782
3-amino-3-(4-fluoro-3-nitrophenyl)propanoic acid
CID 52950301
2-amino-4-[(4-(19F)fluoro-3-nitrophenyl)methyl]pentanedioic acid
CID 44514147
2-[ethyl-(4-fluoro-3-nitrobenzoyl)amino]-2-methylpropanoic acid
CID 62819126
1-fluoro-4-iodo-2-nitrobenzene
CID 14590582
tert-butyl [tert-butyl-(4-fluoro-3-nitrophenyl)carbamoyl] carbonate
CID 175126795
4-fluoro-N-methyl-3-nitroaniline
CID 63089505

Frequently Asked Questions

What is the IUPAC name of 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid?
The IUPAC name of 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid (CID 21263965) is 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid.
What is the SMILES notation for 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid?
The canonical SMILES for 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid is O=C(O)C(C(=O)O)N(c1ccc(F)c([N+](=O)[O-])c1)C(C(=O)O)C(=O)O.
What is the InChIKey of 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid?
The InChIKey is JTVBHSCSJSOBKY-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H9FN2O10/c13-5-2-1-4(3-6(5)15(24)25)14(7(9(16)17)10(18)19)8(11(20)21)12(22)23/h1-3,7-8H,(H,16,17)(H,18,19)(H,20,21)(H,22,23).
What are the key properties of 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid?
2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid has a molecular weight of 360.21 g/mol, XLogP of -0.38, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(dicarboxymethyl)-4-fluoro-3-nitroanilino]propanedioic acid is sourced from PubChem (CID 21263965), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).