4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid

C10H5F2N3O5 — CID 168520158

IUPAC4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid
SMILESN#CCC(=O)Nc1c([N+](=O)[O-])cc(C(=O)O)c(F)c1F
InChIInChI=1S/C10H5F2N3O5/c11-7-4(10(17)18)3-5(15(19)20)9(8(7)12)14-6(16)1-2-13/h3H,1H2,(H,14,16)(H,17,18)
InChIKeyUCFSCMLLQMVXJG-UHFFFAOYSA-N
MW285.16 g/mol
LogP1.42
Rot. Bonds4

About 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid

4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid (PubChem CID 168520158) has the molecular formula C10H5F2N3O5 and a molecular weight of 285.16 g/mol. Its IUPAC name is 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid.

Molecular Properties

Compound Name4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid
PubChem CID168520158
Molecular FormulaC10H5F2N3O5
Molecular Weight285.16 g/mol
Exact Mass285.02
IUPAC Name4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid
SMILESN#CCC(=O)Nc1c([N+](=O)[O-])cc(C(=O)O)c(F)c1F
InChIInChI=1S/C10H5F2N3O5/c11-7-4(10(17)18)3-5(15(19)20)9(8(7)12)14-6(16)1-2-13/h3H,1H2,(H,14,16)(H,17,18)
InChIKeyUCFSCMLLQMVXJG-UHFFFAOYSA-N
XLogP1.42
TPSA133.33 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms20
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500285.16
LogP ≤ 51.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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-(4-bromo-2,3-difluoro-6-nitrophenyl)-2-cyanoacetamide
CID 168522473
2-cyano-N-(2,4-difluoro-6-nitrophenyl)acetamide
CID 83298314
2-cyano-N-(2,4-dichloro-6-nitrophenyl)acetamide
CID 168520258
methyl 5-bromo-2-[(2-cyanoacetyl)amino]-6-fluoro-3-nitrobenzoate
CID 168523695
2-cyano-N-(5-fluoro-2-methyl-3-nitrophenyl)acetamide
CID 168523564
4-cyano-2-fluoro-5-nitrobenzoic acid
CID 45073549
2,5-difluoro-3-nitrobenzoic acid
CID 15622527
2-cyano-N-(2-nitrophenyl)acetamide
CID 2792625
2-cyano-N-(2,5-dibromo-4-nitrophenyl)acetamide
CID 168523210
2-cyano-N-(2,5-dichloro-4-nitrophenyl)acetamide
CID 168520132
4-cyano-5-fluoro-2-nitrobenzoic acid
CID 118460991
2-cyano-N-(4-iodo-3-nitrophenyl)acetamide
CID 168520377

Frequently Asked Questions

What is the IUPAC name of 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid?
The IUPAC name of 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid (CID 168520158) is 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid.
What is the SMILES notation for 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid?
The canonical SMILES for 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid is N#CCC(=O)Nc1c([N+](=O)[O-])cc(C(=O)O)c(F)c1F.
What is the InChIKey of 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid?
The InChIKey is UCFSCMLLQMVXJG-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H5F2N3O5/c11-7-4(10(17)18)3-5(15(19)20)9(8(7)12)14-6(16)1-2-13/h3H,1H2,(H,14,16)(H,17,18).
What are the key properties of 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid?
4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid has a molecular weight of 285.16 g/mol, XLogP of 1.42, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-cyanoacetyl)amino]-2,3-difluoro-5-nitrobenzoic acid is sourced from PubChem (CID 168520158), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).