(3-nitrophenyl) 2-amino-2-oxoacetate

C8H6N2O5 — CID 91622405

IUPAC(3-nitrophenyl) 2-amino-2-oxoacetate
SMILESNC(=O)C(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O5/c9-7(11)8(12)15-6-3-1-2-5(4-6)10(13)14/h1-4H,(H2,9,11)
InChIKeyZABYWGZLSBPOAL-UHFFFAOYSA-N
MW210.15 g/mol
LogP-0.01
Rot. Bonds2

About (3-nitrophenyl) 2-amino-2-oxoacetate

(3-nitrophenyl) 2-amino-2-oxoacetate (PubChem CID 91622405) has the molecular formula C8H6N2O5 and a molecular weight of 210.15 g/mol. Its IUPAC name is (3-nitrophenyl) 2-amino-2-oxoacetate.

Molecular Properties

Compound Name(3-nitrophenyl) 2-amino-2-oxoacetate
PubChem CID91622405
Molecular FormulaC8H6N2O5
Molecular Weight210.15 g/mol
Exact Mass210.03
IUPAC Name(3-nitrophenyl) 2-amino-2-oxoacetate
SMILESNC(=O)C(=O)Oc1cccc([N+](=O)[O-])c1
InChIInChI=1S/C8H6N2O5/c9-7(11)8(12)15-6-3-1-2-5(4-6)10(13)14/h1-4H,(H2,9,11)
InChIKeyZABYWGZLSBPOAL-UHFFFAOYSA-N
XLogP-0.01
TPSA112.53 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms15
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500210.15
LogP ≤ 5-0.01
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'diketo_group', 'substructure': 'N/A'}, {'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}, {'alert_name': 'phenol_ester', 'substructure': 'N/A'}

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Related Compounds

O-(3-nitrophenyl) carbamothioate
CID 56992342
bis(3-nitrophenyl) hexanedioate
CID 139641795
(2S)-2-(3-nitrophenoxy)propanamide
CID 7865254
(3-nitrophenyl) N-ethylcarbamate
CID 57143264
(3-nitrophenyl) 4-fluorobenzoate
CID 4812720
dipropyl (Z)-2-(3-nitrophenoxy)but-2-enedioate
CID 68974938
(3-nitrophenyl) bicyclo[4.1.0]heptane-7-carboxylate
CID 2827911
2,2-dimethyl-3-(3-nitrophenoxy)propanamide
CID 82041475
(3-nitrophenyl) 3-methyl-2-nitrobenzoate
CID 7926062
(3-nitrophenyl) 2-(4-chlorophenyl)acetate
CID 4810665
(3-nitrophenyl) (E)-3-(4-chlorophenyl)prop-2-enoate
CID 7926091
(3-nitrophenyl) pyridine-3-carboxylate;hydrochloride
CID 158035461

Frequently Asked Questions

What is the IUPAC name of (3-nitrophenyl) 2-amino-2-oxoacetate?
The IUPAC name of (3-nitrophenyl) 2-amino-2-oxoacetate (CID 91622405) is (3-nitrophenyl) 2-amino-2-oxoacetate.
What is the SMILES notation for (3-nitrophenyl) 2-amino-2-oxoacetate?
The canonical SMILES for (3-nitrophenyl) 2-amino-2-oxoacetate is NC(=O)C(=O)Oc1cccc([N+](=O)[O-])c1.
What is the InChIKey of (3-nitrophenyl) 2-amino-2-oxoacetate?
The InChIKey is ZABYWGZLSBPOAL-UHFFFAOYSA-N. The full InChI is InChI=1S/C8H6N2O5/c9-7(11)8(12)15-6-3-1-2-5(4-6)10(13)14/h1-4H,(H2,9,11).
What are the key properties of (3-nitrophenyl) 2-amino-2-oxoacetate?
(3-nitrophenyl) 2-amino-2-oxoacetate has a molecular weight of 210.15 g/mol, XLogP of -0.01, 2 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (3-nitrophenyl) 2-amino-2-oxoacetate is sourced from PubChem (CID 91622405), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).