3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid

C10H8N2O7 — CID 175608542

IUPAC3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid
SMILESNCC(=O)OC(=O)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O7/c11-4-7(13)19-10(16)6-3-1-2-5(9(14)15)8(6)12(17)18/h1-3H,4,11H2,(H,14,15)
InChIKeyXKZBWTRPSSFIKK-UHFFFAOYSA-N
MW268.18 g/mol
LogP-0.06
Rot. Bonds4

About 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid

3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid (PubChem CID 175608542) has the molecular formula C10H8N2O7 and a molecular weight of 268.18 g/mol. Its IUPAC name is 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid.

Molecular Properties

Compound Name3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid
PubChem CID175608542
Molecular FormulaC10H8N2O7
Molecular Weight268.18 g/mol
Exact Mass268.03
IUPAC Name3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid
SMILESNCC(=O)OC(=O)c1cccc(C(=O)O)c1[N+](=O)[O-]
InChIInChI=1S/C10H8N2O7/c11-4-7(13)19-10(16)6-3-1-2-5(9(14)15)8(6)12(17)18/h1-3H,4,11H2,(H,14,15)
InChIKeyXKZBWTRPSSFIKK-UHFFFAOYSA-N
XLogP-0.06
TPSA149.83 Ų
H-Bond Donors2
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.18
LogP ≤ 5-0.06
H-Bond Donors ≤ 52
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

diethyl 2-nitrobenzene-1,3-dicarboxylate
CID 51358457
acetyl 3-ethyl-2-nitrobenzoate
CID 54068023
2-nitrobenzene-1,3-dicarboxylate
CID 19386615
calcium;2-(3-aminopropanoyloxycarbonyl)benzoic acid;hydride
CID 175163689
2,3-dimethylbutanoyl 3-methyl-2-nitrobenzoate
CID 174993048
2,3-dinitrobenzoic acid;2-nitrobenzoic acid
CID 160869744
ethyl 3-bromo-2-nitrobenzoate
CID 46311278
3-(2-methoxyethoxy)-2-nitrobenzoic acid
CID 69405433
3-(1-hydroxy-3-oxoprop-1-en-2-yl)-2-nitrobenzoic acid
CID 3795170
3-(3-methylpentan-2-ylamino)-2-nitrobenzoic acid
CID 113332068
2,3-dimethylbutanoyl 3-iodo-2-nitrobenzoate
CID 174666000
3-hydroxypropyl 3-amino-2-nitrobenzoate
CID 67708329

Frequently Asked Questions

What is the IUPAC name of 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid?
The IUPAC name of 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid (CID 175608542) is 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid.
What is the SMILES notation for 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid?
The canonical SMILES for 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid is NCC(=O)OC(=O)c1cccc(C(=O)O)c1[N+](=O)[O-].
What is the InChIKey of 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid?
The InChIKey is XKZBWTRPSSFIKK-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H8N2O7/c11-4-7(13)19-10(16)6-3-1-2-5(9(14)15)8(6)12(17)18/h1-3H,4,11H2,(H,14,15).
What are the key properties of 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid?
3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid has a molecular weight of 268.18 g/mol, XLogP of -0.06, 4 rotatable bonds, 2 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 3-(2-aminoacetyl)oxycarbonyl-2-nitrobenzoic acid is sourced from PubChem (CID 175608542), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).