2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid

C15H11N3O7 — CID 87057767

IUPAC2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid
SMILESO=C(O)CNc1ccccc1C(=O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O7/c19-13(20)8-16-11-6-2-1-4-9(11)15(21)10-5-3-7-12(17(22)23)14(10)18(24)25/h1-7,16H,8H2,(H,19,20)
InChIKeyKWOKEEQZZHJSFV-UHFFFAOYSA-N
MW345.27 g/mol
LogP2.23
Rot. Bonds7

About 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid

2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid (PubChem CID 87057767) has the molecular formula C15H11N3O7 and a molecular weight of 345.27 g/mol. Its IUPAC name is 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid.

Molecular Properties

Compound Name2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid
PubChem CID87057767
Molecular FormulaC15H11N3O7
Molecular Weight345.27 g/mol
Exact Mass345.06
IUPAC Name2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid
SMILESO=C(O)CNc1ccccc1C(=O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-]
InChIInChI=1S/C15H11N3O7/c19-13(20)8-16-11-6-2-1-4-9(11)15(21)10-5-3-7-12(17(22)23)14(10)18(24)25/h1-7,16H,8H2,(H,19,20)
InChIKeyKWOKEEQZZHJSFV-UHFFFAOYSA-N
XLogP2.23
TPSA152.68 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds7
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500345.27
LogP ≤ 52.23
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anthranil_one_A(38)', '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

2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
2,3-dinitrobenzoic acid;pentacyclo[6.6.6.02,7.09,14.015,20]icosa-2,4,6,9,11,13,15,17,19-nonaene
CID 130229980
1,2-bis(2,3-dinitrophenyl)ethane-1,2-dione
CID 18546886
2,3-dinitro-N-phenylbenzamide
CID 18931494
bis(2,3-dinitrobenzoate);nickel(2+)
CID 175806304
1-chloro-2,3-dinitrobenzene;2-(methylamino)acetic acid
CID 87862178
3-[[2-(cyclopropylamino)-2-oxoethyl]amino]-2-nitrobenzoic acid
CID 115542191
2-nitro-3-[[2-oxo-2-(propan-2-ylamino)ethyl]amino]benzoic acid
CID 115542190
naphthalen-1-yl-(2-nitrophenyl)methanone
CID 22366378
1-(2,3-dinitrophenyl)-2,2,2-trifluoroethanone
CID 91363966
2-(2,3-dinitroanilino)phenol
CID 174683921
benzene;2-nitrobenzoic acid
CID 19891435

Frequently Asked Questions

What is the IUPAC name of 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid?
The IUPAC name of 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid (CID 87057767) is 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid.
What is the SMILES notation for 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid?
The canonical SMILES for 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid is O=C(O)CNc1ccccc1C(=O)c1cccc([N+](=O)[O-])c1[N+](=O)[O-].
What is the InChIKey of 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid?
The InChIKey is KWOKEEQZZHJSFV-UHFFFAOYSA-N. The full InChI is InChI=1S/C15H11N3O7/c19-13(20)8-16-11-6-2-1-4-9(11)15(21)10-5-3-7-12(17(22)23)14(10)18(24)25/h1-7,16H,8H2,(H,19,20).
What are the key properties of 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid?
2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid has a molecular weight of 345.27 g/mol, XLogP of 2.23, 7 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-(2,3-dinitrobenzoyl)anilino]acetic acid is sourced from PubChem (CID 87057767), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).