2-[N-(carboxymethyl)-4-nitroanilino]acetic acid

C10H10N2O6 — CID 21205647

IUPAC2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O6/c13-9(14)5-11(6-10(15)16)7-1-3-8(4-2-7)12(17)18/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyMYTORTRNCQROST-UHFFFAOYSA-N
MW254.20 g/mol
LogP0.57
Rot. Bonds6

About 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid

2-[N-(carboxymethyl)-4-nitroanilino]acetic acid (PubChem CID 21205647) has the molecular formula C10H10N2O6 and a molecular weight of 254.20 g/mol. Its IUPAC name is 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid.

Molecular Properties

Compound Name2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
PubChem CID21205647
Molecular FormulaC10H10N2O6
Molecular Weight254.20 g/mol
Exact Mass254.05
IUPAC Name2-[N-(carboxymethyl)-4-nitroanilino]acetic acid
SMILESO=C(O)CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C10H10N2O6/c13-9(14)5-11(6-10(15)16)7-1-3-8(4-2-7)12(17)18/h1-4H,5-6H2,(H,13,14)(H,15,16)
InChIKeyMYTORTRNCQROST-UHFFFAOYSA-N
XLogP0.57
TPSA120.98 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500254.20
LogP ≤ 50.57
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_A(478)', '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

(N-ethyl-4-nitroanilino)methanol
CID 19938996
2-[N-(carboxymethyl)-3-methyl-5-nitroanilino]acetic acid
CID 112648632
2-(N-cyclopentyl-4-nitroanilino)acetic acid
CID 60838150
bis(4-nitrophenyl)carbamic acid
CID 20515803
methyl 2-(4-nitro-N-propylanilino)acetate
CID 62005200
N,N-diethyl-4-(4-nitrophenyl)aniline
CID 21449597
2-[[methyl-(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 43445668
2-(N-[2-[(2-aminoacetyl)amino]acetyl]-4-nitroanilino)acetic acid
CID 67873642
2-(2-chloro-N-ethyl-4-nitroanilino)acetic acid
CID 54949262
2-[(2-amino-2-oxoethyl)-[(4-nitrophenyl)carbamoyl]amino]acetic acid
CID 107435187
2-[2-hydroxyethyl-[(4-nitrophenyl)methyl]amino]acetic acid
CID 118327152
2-[(2-amino-2-oxoethyl)-(4-nitrobenzoyl)amino]acetic acid
CID 107433891

Frequently Asked Questions

What is the IUPAC name of 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid?
The IUPAC name of 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid (CID 21205647) is 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid.
What is the SMILES notation for 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid?
The canonical SMILES for 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid is O=C(O)CN(CC(=O)O)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid?
The InChIKey is MYTORTRNCQROST-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10N2O6/c13-9(14)5-11(6-10(15)16)7-1-3-8(4-2-7)12(17)18/h1-4H,5-6H2,(H,13,14)(H,15,16).
What are the key properties of 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid?
2-[N-(carboxymethyl)-4-nitroanilino]acetic acid has a molecular weight of 254.20 g/mol, XLogP of 0.57, 6 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[N-(carboxymethyl)-4-nitroanilino]acetic acid is sourced from PubChem (CID 21205647), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).