2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid

C11H12N2O6 — CID 19067471

IUPAC2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
SMILESCC(OC(=O)NCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-7(19-11(16)12-6-10(14)15)8-4-2-3-5-9(8)13(17)18/h2-5,7H,6H2,1H3,(H,12,16)(H,14,15)
InChIKeyWQSHBYFNPWHRIS-UHFFFAOYSA-N
MW268.23 g/mol
LogP1.47
Rot. Bonds5

About 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid

2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid (PubChem CID 19067471) has the molecular formula C11H12N2O6 and a molecular weight of 268.23 g/mol. Its IUPAC name is 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid.

Molecular Properties

Compound Name2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
PubChem CID19067471
Molecular FormulaC11H12N2O6
Molecular Weight268.23 g/mol
Exact Mass268.07
IUPAC Name2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid
SMILESCC(OC(=O)NCC(=O)O)c1ccccc1[N+](=O)[O-]
InChIInChI=1S/C11H12N2O6/c1-7(19-11(16)12-6-10(14)15)8-4-2-3-5-9(8)13(17)18/h2-5,7H,6H2,1H3,(H,12,16)(H,14,15)
InChIKeyWQSHBYFNPWHRIS-UHFFFAOYSA-N
XLogP1.47
TPSA118.77 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms19
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500268.23
LogP ≤ 51.47
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

1-(2-nitrophenyl)ethyl N-propylcarbamate
CID 90993453
2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 19067457
(2S)-2-[1-(2-nitrophenyl)ethoxycarbonylamino]butanedioic acid
CID 67651857
2-[[2-[(2-nitrophenyl)disulfanyl]-1-phenylethoxy]carbonylamino]acetic acid
CID 10386728
2,6-diamino-7-[1-(2-nitrophenyl)ethoxy]-7-oxoheptanoic acid
CID 175332147
bis[1-(2-nitrophenyl)ethyl] 2-pentylpropanedioate
CID 87546661
1-(2-nitrophenyl)ethyl 11-aminoundecanoate
CID 67761867
methyl (2S)-2-(2-nitrophenyl)propanoate
CID 129390195
2-[[cyano-(2-nitrophenyl)methyl]amino]acetic acid
CID 84816495
2-[2-(4-ethyl-2-nitro-5-phenylsulfanylphenyl)propoxycarbonylamino]acetic acid
CID 66558232
1-(2-nitrophenyl)ethyl hydrogen sulfate
CID 51034596
1-(2-nitrophenyl)ethyl 3-[[(2-methylpropan-2-yl)oxycarbonylamino]methyl]-6-phenyl-1H-1,2,4,5-tetrazine-2-carboxylate
CID 177252652

Frequently Asked Questions

What is the IUPAC name of 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid?
The IUPAC name of 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid (CID 19067471) is 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid.
What is the SMILES notation for 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid?
The canonical SMILES for 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid is CC(OC(=O)NCC(=O)O)c1ccccc1[N+](=O)[O-].
What is the InChIKey of 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid?
The InChIKey is WQSHBYFNPWHRIS-UHFFFAOYSA-N. The full InChI is InChI=1S/C11H12N2O6/c1-7(19-11(16)12-6-10(14)15)8-4-2-3-5-9(8)13(17)18/h2-5,7H,6H2,1H3,(H,12,16)(H,14,15).
What are the key properties of 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid?
2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid has a molecular weight of 268.23 g/mol, XLogP of 1.47, 5 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-(2-nitrophenyl)ethoxycarbonylamino]acetic acid is sourced from PubChem (CID 19067471), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).